Gaussian 09 GINC-KIMIK2073 CBGUSER 000287761 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:21,20,17,9,11,5,12,13,7,8,16,15,19,18,14,10,4,6,3,2,1/E:(7,8)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:49ONNCCCCCCC3CCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s2;s2;s5;s6;s9;s3s7;s3s8;s10s11;s10;s14;s3;s15;s16s18;s18;s19;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s1;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6118.inp" -scrdir="/scratch/" chk=000287761.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287761 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 16 14 14 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 21 6 40 4 7 8 12 13 17 5 6 22 9 23 24 10 25 12 26 27 13 28 29 11 30 31 14 15 14 32 33 34 35 36 37 16 18 38 19 39 41 42 43 19 20 21 44 45 46 47 48 49 1.4483 0.9739 1.5054 1.5038 1.5025 1.5002 1.5002 1.4937 1.5429 1.5643 1.1263 1.5323 1.1117 1.1069 1.5103 1.1184 1.542 1.1119 1.1105 1.5421 1.111 1.1119 1.5355 1.1059 1.1104 1.4051 1.4037 1.5029 1.1147 1.1063 1.1126 1.1101 1.1103 1.1122 1.4036 1.3992 1.089 1.3989 1.0885 1.1017 1.1017 1.0999 1.4119 1.4962 1.496 1.0991 1.0968 1.0988 1.0973 1.0991 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 6 4 4 7 12 12 13 2 2 2 5 5 6 4 4 4 9 9 23 1 1 1 4 4 10 2 2 2 12 12 26 2 2 2 13 13 28 5 5 5 11 11 30 6 6 14 9 9 9 14 14 32 3 3 3 7 7 34 3 3 3 8 8 36 10 10 11 10 10 18 14 14 19 3 3 3 41 41 42 15 15 19 16 16 18 18 18 18 44 44 45 19 19 19 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 40 7 8 8 13 17 17 5 6 22 6 22 22 9 23 24 23 24 24 4 10 25 10 25 25 12 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 14 15 15 14 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 11 16 16 18 38 38 19 39 39 41 42 43 42 43 43 19 20 20 18 21 21 44 45 46 45 46 46 47 48 49 48 49 49 110.3064 111.1594 111.9307 108.2229 109.1932 110.4018 110.4023 112.5062 109.3984 110.6553 111.2361 106.4924 106.3477 114.7873 107.6812 109.6217 109.0251 109.4943 105.8369 108.7881 105.6999 106.5395 116.7006 108.5108 110.1187 109.3838 112.7464 108.9747 109.6162 108.3502 107.6627 109.4386 108.9295 112.6783 108.5541 109.6496 107.4917 112.0464 109.3071 109.9016 109.469 109.5746 106.3794 123.1049 117.5802 119.3122 111.2964 110.2034 109.82 108.5138 111.0853 105.7685 109.3374 112.9709 108.267 109.3957 109.2961 107.5012 109.4232 108.2316 112.9087 109.2281 109.4931 107.4776 121.3858 119.2774 119.3355 121.4741 119.59 118.9356 121.45 119.1819 119.368 108.9245 108.9174 115.0654 106.9286 108.3535 108.3524 119.1897 119.8437 120.9664 119.2941 119.8215 120.8843 111.1013 112.615 111.1613 107.0753 107.4432 107.1799 112.5806 111.1386 111.171 107.116 107.1325 107.4366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 40 40 40 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 1 1 4 4 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 15 15 6 6 14 14 9 9 32 32 33 33 10 10 11 11 10 10 38 38 14 14 39 39 15 15 20 20 15 15 15 19 19 19 16 16 16 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 10 25 5 6 22 5 6 22 12 26 27 12 26 27 13 28 29 13 28 29 7 34 35 7 34 35 8 36 37 8 36 37 41 42 43 41 42 43 9 23 24 9 23 24 9 23 24 1 10 25 1 10 25 1 10 25 11 30 31 11 30 31 11 30 31 14 15 14 15 14 15 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 14 32 33 14 32 33 14 32 33 11 16 11 16 18 38 18 38 10 16 10 16 10 16 19 39 19 39 19 20 19 20 18 21 18 21 16 21 16 21 44 45 46 44 45 46 47 48 49 47 48 49 66.8991 -167.0408 -49.8993 -173.45 62.3856 -54.4639 -52.2975 -176.4619 66.6886 -175.3933 62.3701 -57.106 61.304 -60.9326 179.5913 175.9839 57.4448 -61.7438 -61.1812 -179.7203 61.0911 59.9928 -62.0806 178.9808 -178.4531 59.4735 -59.4651 -59.8898 -178.8241 62.3281 178.5564 59.6221 -59.2257 177.7808 61.4921 -60.3601 -61.384 -177.6727 60.4751 -57.8244 -179.4304 65.8778 65.3179 -56.2881 -170.98 -179.2158 59.1782 -55.5137 169.9467 50.5371 -74.5221 45.0414 -74.3682 160.5727 -70.5142 170.0762 45.017 -73.5084 164.9651 48.5667 47.3626 -74.1639 169.4378 162.7217 41.1952 -75.2032 -59.6074 119.7894 61.4474 -119.1559 -174.3088 5.0879 -61.1232 63.0732 -179.4711 62.9698 -172.8338 -55.3781 -179.7992 -55.6028 61.8529 60.9143 179.2296 -63.3263 179.6866 -61.9981 55.4459 -63.1522 55.1632 172.6072 85.5196 -34.9179 -151.0493 -153.0469 86.5156 -29.6158 -36.7421 -157.1795 86.689 0.3156 179.9021 -179.0712 0.5153 179.9714 -0.2444 -0.6081 179.176 -63.7437 116.67 57.6844 -121.9019 173.5501 -6.0362 -0.1244 179.7524 179.4707 -0.6525 0.2944 -179.9027 -179.4912 0.3118 -0.189 179.9377 179.9345 0.0612 0.1055 179.9774 -179.6952 0.1767 -119.951 0.1615 120.4507 59.8484 179.9609 -59.7499 -0.3222 119.8451 -120.5336 179.8065 -60.0262 59.5951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15122 LenP2D= 47753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.37D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00452 0.00477 0.00539 0.00633 0.00661 0.00695 0.00740 0.00817 0.00837 0.01055 0.01196 0.01348 0.01433 0.01498 0.01571 0.01657 0.02005 0.02068 0.02072 0.02078 0.02313 0.02497 0.02795 0.02992 0.04151 0.04200 0.04411 0.04518 0.04594 0.04638 0.04829 0.05281 0.05311 0.05437 0.05581 0.05655 0.06013 0.06051 0.06192 0.06835 0.07039 0.07147 0.07163 0.07170 0.07178 0.07283 0.07402 0.07673 0.08206 0.08373 0.08795 0.08835 0.08882 0.08946 0.08972 0.09139 0.09150 0.09638 0.09788 0.12160 0.12744 0.13147 0.13997 0.14394 0.15668 0.15936 0.15974 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16040 0.16137 0.16232 0.16700 0.18156 0.18755 0.20501 0.21617 0.23142 0.23352 0.24091 0.24839 0.24998 0.25095 0.25542 0.26955 0.27458 0.27846 0.28187 0.28391 0.29220 0.29759 0.30642 0.30805 0.31229 0.31625 0.31780 0.31857 0.32099 0.32252 0.32331 0.32364 0.32398 0.32418 0.32502 0.32562 0.32576 0.32582 0.32627 0.32793 0.32828 0.32933 0.33003 0.33039 0.33397 0.33492 0.33590 0.33683 0.33786 0.33797 0.33813 0.33908 0.34008 0.34180 0.34605 0.34954 0.35130 0.36375 0.39003 0.40368 0.41333 0.43833 0.44929 0.45437 0.47438 0.52114 RFO step: Lambda=-1.28696612D-07. 1 2 3 0.00118628 0.00000112 0.00000000 0.00000104 0.00000024 0.00000024 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 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 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2.08351 2.11705 2.93303 2.09470 2.09039 2.69105 2.67487 2.87786 2.09443 2.09125 2.11756 2.09116 2.09116 2.11861 2.67562 2.67204 2.07690 2.67417 2.07478 2.08832 2.08828 2.11715 2.69230 2.86906 2.86914 2.09285 2.08559 2.09294 2.08494 2.09274 2.09296 1.88487 1.97222 1.96614 1.90680 1.90996 1.96476 1.96475 1.96134 1.95204 1.90668 1.95459 1.85034 1.83063 2.01229 1.87033 1.90631 1.89420 1.92372 1.84925 1.91052 1.87687 1.86883 2.04609 1.87710 1.87706 1.94458 1.93800 1.90969 1.90073 1.87635 1.89277 1.94166 1.90998 1.94040 1.88478 1.89868 1.88669 1.97587 1.88817 1.92118 1.88604 1.91401 1.87541 2.15895 2.05167 2.07234 2.01431 1.88657 1.89736 1.90260 1.89095 1.86676 1.93524 1.94551 1.89968 1.89414 1.90306 1.88515 1.93366 1.89995 1.94426 1.90383 1.89636 1.88480 2.15146 2.05821 2.07311 2.15085 2.06782 2.06442 2.15392 2.06401 2.06526 1.91430 1.91416 1.97866 1.88499 1.88484 1.88437 2.06228 2.10718 2.11371 2.06862 2.10168 2.11286 1.94834 1.94293 1.94885 1.87910 1.86007 1.88049 1.94083 1.94806 1.94856 1.88132 1.88107 1.86014 1.02441 -3.01837 -1.00547 -3.11920 0.94808 -1.07066 -0.94766 3.11963 1.10088 -3.10229 1.05887 -1.02984 0.97730 -1.14473 3.04975 3.09478 1.01350 -1.06935 -0.98134 -3.06261 1.13772 1.00937 -1.10298 3.10271 -3.07510 1.09573 -0.98177 -1.01422 -3.10771 1.09901 3.07026 0.97677 -1.09970 3.09232 1.02490 -1.08263 -1.02208 -3.08949 1.08616 -1.01005 -3.12049 1.16686 1.20448 -0.90596 -2.90180 -3.09182 1.08093 -0.91491 3.05837 0.91559 -1.20018 0.83883 -1.30396 2.86346 -1.16019 2.98021 0.86444 -1.24564 2.94785 0.90338 0.85178 -1.23792 3.00079 2.86973 0.78003 -1.26444 -1.17261 1.94574 0.98734 -2.17749 3.10313 -0.06170 -1.00848 1.13393 -3.09979 1.13506 -3.00572 -0.95625 -3.10075 -0.95835 1.09112 1.01764 3.10880 -1.12366 3.11389 -1.07814 0.97259 -1.12560 0.96556 3.01629 1.35089 -0.78396 -2.80435 -2.84137 1.30697 -0.71343 -0.80208 -2.93692 1.32587 0.02281 3.13346 -3.09528 0.01537 -3.13676 -0.01035 -0.01721 3.10919 -1.01839 2.15439 1.10787 -2.00253 3.13342 0.02301 -0.00213 3.14159 3.10995 -0.02952 0.00485 3.14099 -3.12158 0.01456 -0.01015 3.13918 3.12931 -0.00454 0.00869 -3.14070 -3.12744 0.00637 -2.09846 0.00196 2.10450 1.03752 3.13794 -1.04271 0.00748 2.10910 -2.09415 -3.12617 -1.02456 1.05538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.004991 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.864043e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 21 6 40 4 7 8 12 13 17 5 6 22 9 23 24 10 25 12 26 27 13 28 29 11 30 31 14 15 14 32 33 34 35 36 37 16 18 38 19 39 41 42 43 19 20 21 44 45 46 47 48 49 1.4886 0.9931 1.4948 1.4889 1.489 1.4797 1.4797 1.4744 1.5495 1.5713 1.1304 1.5434 1.1067 1.1061 1.5217 1.109 1.5367 1.1207 1.1018 1.5366 1.1026 1.1203 1.552 1.1085 1.1062 1.424 1.4155 1.5228 1.1084 1.1066 1.1205 1.1066 1.1066 1.1211 1.4159 1.414 1.099 1.4151 1.0979 1.1051 1.1051 1.1203 1.4247 1.5182 1.5183 1.1075 1.1037 1.1075 1.1033 1.1074 1.1075 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 6 4 4 7 12 12 13 2 2 2 5 5 6 4 4 4 9 9 23 1 1 1 4 4 10 2 2 2 12 12 26 2 2 2 13 13 28 5 5 5 11 11 30 6 6 14 9 9 9 14 14 32 3 3 3 7 7 34 3 3 3 8 8 36 10 10 11 10 10 18 14 14 19 3 3 3 41 41 42 15 15 19 16 16 18 18 18 18 44 44 45 19 19 19 47 47 48 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 40 7 8 8 13 17 17 5 6 22 6 22 22 9 23 24 23 24 24 4 10 25 10 25 25 12 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 14 15 15 14 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 11 16 16 18 38 38 19 39 39 41 42 43 42 43 43 19 20 20 18 21 21 44 45 46 45 46 46 47 48 49 48 49 49 108.0134 112.987 112.667 109.2446 109.4377 112.5857 112.5918 112.3903 111.8382 109.2412 111.9818 106.0147 104.8921 115.2949 107.1597 109.2282 108.5332 110.2163 105.9544 109.4709 107.5254 107.0677 117.2348 107.5502 107.557 111.4154 111.0456 109.4184 108.8996 107.5075 108.444 111.247 109.4345 111.1904 107.9949 108.7743 108.0934 113.2239 108.1906 110.0753 108.0629 109.6567 107.4375 123.6939 117.5558 118.7367 115.4167 108.0994 108.7086 109.0005 108.3579 106.9415 110.8751 111.4788 108.8475 108.5293 109.0343 108.0041 110.7834 108.8611 111.4027 109.0821 108.6554 107.9884 123.2699 117.9297 118.7772 123.2326 118.478 118.2839 123.4066 118.26 118.3333 109.6819 109.6732 113.3835 107.9911 107.9905 107.9635 118.162 120.7323 121.1049 118.5236 120.418 121.0569 111.6352 111.3272 111.6635 107.6585 106.5744 107.7372 111.206 111.6188 111.6488 107.7831 107.7716 106.5798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 40 40 40 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 1 1 4 4 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 15 15 6 6 14 14 9 9 32 32 33 33 10 10 11 11 10 10 38 38 14 14 39 39 15 15 20 20 15 15 15 19 19 19 16 16 16 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 4 10 25 5 6 22 5 6 22 12 26 27 12 26 27 13 28 29 13 28 29 7 34 35 7 34 35 8 36 37 8 36 37 41 42 43 41 42 43 9 23 24 9 23 24 9 23 24 1 10 25 1 10 25 1 10 25 11 30 31 11 30 31 11 30 31 14 15 14 15 14 15 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 14 32 33 14 32 33 14 32 33 11 16 11 16 18 38 18 38 10 16 10 16 10 16 19 39 19 39 19 20 19 20 18 21 18 21 16 21 16 21 44 45 46 44 45 46 47 48 49 47 48 58.9269 -172.7081 -57.3759 -178.6456 54.3966 -61.2695 -54.232 178.8103 63.1441 -177.726 60.6924 -58.9824 56.0115 -65.5702 174.755 177.3111 58.0574 -61.2833 -56.2433 -175.4971 65.1623 57.8328 -63.202 177.7667 -176.151 62.8142 -56.2171 -58.1111 -178.0565 62.9692 175.8762 55.9308 -63.0435 177.1614 58.7204 -62.0387 -58.5432 -176.9842 62.2567 -57.8819 -178.8036 66.8424 68.999 -51.9228 -166.2768 -177.1602 61.918 -52.436 175.2253 52.4607 -68.7782 48.047 -74.7176 164.0435 -66.4848 170.7506 49.5117 -71.3649 168.8894 51.7649 48.8075 -70.9382 171.9373 164.4269 44.6812 -72.4432 -67.1618 111.4786 56.5952 -124.7645 177.8306 -3.529 -57.7878 64.9725 -177.6101 65.0324 -172.2074 -54.79 -177.6678 -54.9075 62.5099 58.3136 178.1268 -64.3768 178.423 -61.7638 55.7326 -64.4923 55.3208 172.8172 77.3944 -44.9184 -160.6623 -162.7869 74.9003 -40.8436 -45.9662 -168.279 75.9771 1.2808 179.5039 -177.3445 0.8786 -179.6894 -0.5624 -0.9796 178.1475 -58.3256 123.4655 63.5046 -114.7042 179.5432 1.3344 -0.1277 179.9904 178.1773 -1.7046 0.2742 179.9613 -178.8544 0.8327 -0.573 179.8749 179.3088 -0.2432 0.4938 -179.9571 -179.1921 0.357 -120.2551 0.0885 120.5519 59.4227 179.7663 -59.7703 0.3754 120.7832 -120.0382 -179.1652 -58.7574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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AuxInfo=1/0/N:21,20,17,9,11,5,12,13,7,8,16,15,19,18,14,10,4,6,3,2,1/E:(7,8)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:49ONNCCCCCCC3CCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s2;s2;s5;s6;s9;s3s7;s3s8;s10s11;s10;s14;s3;s15;s16s18;s18;s19;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s1;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828692 0.000000 6.636272 2.930697 0.000000 2.498827 1.494783 4.334984 0.000000 2.889142 2.529826 5.256898 1.549540 0.000000 1.488619 2.539798 5.266817 1.571254 2.587007 0.000000 4.364171 1.488893 2.484193 2.487860 3.868843 2.959339 0.000000 4.981340 1.488994 2.482715 2.483336 2.951059 3.880848 2.428030 0.000000 3.618932 3.086417 5.655474 2.612810 1.543377 3.230590 4.484460 3.540848 0.000000 2.428135 3.072670 5.604941 2.640614 3.313545 1.521706 3.468427 4.488927 3.232869 0.000000 3.234716 3.905172 6.602479 3.264657 2.584530 3.103699 5.049512 4.762779 1.552002 2.593443 0.000000 5.825558 2.499773 1.479688 3.848456 5.028477 4.371437 1.536654 2.868734 5.374457 4.543388 6.007847 0.000000 6.296762 2.497268 1.479654 3.843706 4.362801 5.035556 2.867727 1.536556 4.615800 5.355199 5.764976 2.415793 0.000000 3.119368 3.664393 6.210110 3.273878 3.312350 2.597595 4.432777 4.855287 2.599328 1.423983 1.522834 5.322985 5.672612 0.000000 3.432802 3.836750 5.845965 3.729698 4.654895 2.512418 3.708163 5.305634 4.568036 1.415524 3.868101 4.545653 5.911339 2.443287 0.000000 4.393493 4.731135 6.919293 4.601002 4.653443 3.863744 5.334049 5.890265 3.696508 2.433389 2.529808 5.953069 6.447720 1.415933 2.767834 0.000000 8.044937 4.325049 1.474406 5.771977 6.628023 6.636606 3.813313 3.812161 6.862772 6.806539 7.788067 2.457468 2.457527 7.333982 6.890436 7.855913 0.000000 4.652898 4.895196 6.616053 4.964588 5.712217 3.845472 4.779754 6.288824 5.296643 2.489360 4.396641 5.297341 6.679647 2.875903 1.413990 2.440871 7.462753 0.000000 5.050886 5.278064 7.123703 5.324164 5.708367 4.382045 5.510361 6.546265 4.930601 2.863076 3.860474 5.967020 6.924761 2.492760 2.435306 1.415125 7.932893 1.424704 0.000000 5.865511 6.007342 7.287346 6.205983 7.114596 5.053478 5.572913 7.386037 6.778882 3.871705 5.914655 5.873412 7.603310 4.393883 2.549212 3.845778 7.958032 1.518226 2.563134 0.000000 6.522402 6.650772 8.226461 6.802293 7.107492 5.900305 6.841531 7.838427 6.170752 4.381014 5.068503 7.090585 8.046010 3.871464 3.841323 2.546235 8.856047 2.562558 1.518260 2.992294 0.000000 2.738546 2.150757 4.535399 1.130372 2.155289 2.158586 2.758205 2.767851 3.537055 3.533516 4.244652 4.185872 4.192315 4.313919 4.489396 5.661783 6.009750 5.820996 6.322331 6.956232 7.820798 0.000000 2.413462 3.454090 6.243427 2.153533 1.106682 2.722673 4.637367 3.964233 2.166233 3.579192 2.729411 5.933902 5.424556 3.585355 4.946886 4.960515 7.650070 6.041691 6.045200 7.449858 7.456408 2.450287 0.000000 3.836069 2.834084 5.138716 2.180276 1.106149 3.525666 4.196348 2.670342 2.187574 4.346762 3.521836 5.220931 4.100965 4.343652 5.637180 5.631917 6.475978 6.700829 6.695007 8.073944 8.062651 2.416892 1.766715 0.000000 2.101199 2.835696 5.144059 2.179382 3.504724 1.109031 2.675842 4.192180 4.273585 2.136281 4.180686 4.112813 5.221383 3.468119 2.519850 4.566381 6.484340 3.933457 4.787160 4.873328 6.275996 2.373739 3.648118 4.302543 0.000000 4.543138 2.161263 2.772721 2.775702 4.205287 3.331655 1.120659 2.743796 5.125066 4.195855 5.769982 2.175494 3.314496 5.266191 4.453559 6.279109 4.112168 5.640918 6.469485 6.358440 7.840018 2.568349 4.843511 4.386520 2.838520 0.000000 3.990640 2.126389 3.414147 2.729130 4.175997 2.562718 1.101793 3.386582 4.671627 2.836952 4.890286 2.143341 3.845270 3.995237 2.766841 4.789808 4.593923 3.864591 4.771313 4.573552 6.110140 3.116406 4.801253 4.742748 2.081863 1.803083 0.000000 5.089244 2.127259 3.418204 2.716655 2.552707 4.183905 3.387861 1.102561 2.940845 4.709686 4.361636 3.852863 2.150209 4.775938 5.720886 5.818560 4.600033 6.636865 6.675546 7.865429 7.930740 3.122612 3.594689 2.055156 4.734877 3.761259 4.225042 0.000000 5.180424 2.162867 2.764369 2.776671 3.327050 4.224132 2.742293 1.120260 4.272377 5.126251 5.509439 3.308372 2.173473 5.652381 5.930967 6.790194 4.103614 7.043378 7.427512 8.089129 8.778250 2.585348 4.166525 2.851929 4.377895 2.581884 3.762799 1.799394 0.000000 4.416879 4.015320 6.395688 3.532324 2.163083 4.248128 5.469126 4.164584 1.108491 4.289589 2.168941 6.292744 5.200544 3.502939 5.632920 4.450466 7.547181 6.288057 5.776127 7.785571 6.901582 4.305247 2.551701 2.406757 5.303204 6.050483 5.741419 3.330847 4.825944 0.000000 4.305928 2.706764 4.909592 2.814905 2.185837 3.551816 4.078861 3.044836 1.106239 3.355797 2.188044 4.692123 3.826526 2.762210 4.508358 3.632930 5.997743 5.116104 4.739312 6.531483 5.901877 3.820970 3.084559 2.611700 4.469491 4.863392 4.355032 2.485018 3.980306 1.785343 0.000000 2.724261 4.446355 7.298248 3.458124 2.698158 3.118537 5.541883 5.327014 2.169342 2.916168 1.108382 6.682123 6.501518 2.155598 4.213546 3.210391 8.572281 4.868352 4.456043 6.354583 5.685708 4.242047 2.375807 3.659203 4.191220 6.106975 5.333971 4.936115 5.905946 2.580675 3.080660 0.000000 4.272546 4.795380 7.311408 4.311559 3.499119 4.182268 5.962441 5.527958 2.176043 3.472404 1.106641 6.768020 6.384699 2.145976 4.587186 2.560263 8.390501 4.824781 3.975238 6.314704 4.917161 5.307049 3.645778 4.295135 5.238168 6.754396 5.808910 5.007859 6.353661 2.367166 2.617057 1.779888 0.000000 5.991306 2.782082 2.158531 4.150040 5.182288 4.506418 2.170545 3.301952 5.205030 4.301098 5.689154 1.120526 2.719927 4.891406 4.200572 5.291634 2.770657 4.692219 5.223800 5.258984 6.217918 4.738783 6.123865 5.492719 4.395548 3.094081 2.428238 4.090662 4.016098 6.128331 4.400645 6.488010 6.318825 0.000000 6.400650 3.445662 2.114725 4.647950 5.958160 4.970996 2.166819 3.861068 6.384921 5.160571 6.912705 1.106625 3.375069 6.091875 4.907949 6.653363 2.672282 5.616315 6.470534 5.928669 7.534388 4.843511 6.788367 6.178073 4.484896 2.459591 2.480358 4.895138 4.107791 7.338026 5.748955 7.533181 7.701084 1.801868 0.000000 7.138376 3.444466 2.114866 4.643845 4.963311 5.968259 3.862873 2.167350 5.251237 6.375167 6.543268 3.375263 1.106621 6.619139 6.998107 7.412533 2.670365 7.770400 7.960164 8.703571 9.051751 4.856909 6.003150 4.473113 6.178158 4.119059 4.890881 2.483660 2.461499 5.656023 4.495258 7.254042 7.108162 3.733403 4.208613 0.000000 6.469895 2.776188 2.157955 4.142122 4.500350 5.180930 3.295217 2.172504 4.369427 5.187670 5.414859 2.717088 1.121052 5.284802 5.711719 5.866022 2.771663 6.275815 6.342677 7.220184 7.336586 4.742024 5.602069 4.378078 5.492531 4.016538 4.073195 2.443807 3.094642 4.932118 3.403908 6.288591 5.880922 2.539176 3.732133 1.802113 0.000000 3.602628 4.004880 5.764057 3.914641 5.094809 2.671153 3.505285 5.473737 5.293361 2.166826 4.754170 4.385935 6.065388 3.433624 1.099024 3.866677 6.810219 2.163314 3.426712 2.731550 4.721770 4.440591 5.352789 6.009582 2.199774 4.052651 2.434204 6.056796 5.936789 6.384055 5.243539 4.990490 5.570879 4.239709 4.530385 7.149486 6.032859 0.000000 5.150239 5.451439 7.592350 5.322264 5.091962 4.754191 6.211141 6.450390 3.883889 3.424261 2.694284 6.753647 6.966737 2.163868 3.865714 1.097899 8.468294 3.430181 2.163955 4.723409 2.726543 6.407545 5.378292 5.999007 5.555141 7.176060 5.769363 6.214445 7.400135 4.399836 3.828867 3.405364 2.250012 6.034694 7.522159 7.852564 6.280855 4.964504 0.000000 0.993085 4.059129 6.742655 2.649937 3.093734 2.028920 4.515722 5.054358 4.151946 3.285796 4.036542 6.039563 6.449152 4.054674 4.207815 5.362706 8.191685 5.505839 5.999465 6.636309 7.483117 2.460810 2.502228 3.835389 2.331500 4.450759 4.270154 5.207730 5.035468 4.865217 4.858828 3.475890 5.086955 6.375581 6.560412 7.210860 6.781257 4.182443 6.114361 0.000000 8.703086 4.924641 2.119601 6.318837 7.024771 7.356348 4.600154 4.098695 7.299313 7.628688 8.375443 3.408922 2.701437 8.085468 7.839021 8.667676 1.105116 8.454836 8.855705 9.018901 9.787790 6.471367 8.054729 6.703344 7.262388 4.768942 5.491753 4.758075 4.246867 7.862110 6.444045 9.147048 8.951469 3.783029 3.672316 2.438211 3.126697 7.785094 9.215134 8.784054 0.000000 8.457086 4.926038 2.119478 6.321255 7.347181 7.035540 4.101667 4.598272 7.674940 7.229407 8.502047 2.702595 3.408798 7.908900 7.134197 8.403399 1.105100 7.697683 8.325562 8.006891 9.226863 6.468068 8.316635 7.257077 6.714676 4.255557 4.756037 5.496200 4.757677 8.433271 6.855623 9.243873 9.158959 3.126351 2.441605 3.670205 3.784057 6.901304 9.098801 8.565894 1.788001 0.000000 8.315939 4.614456 2.177171 6.107762 6.868952 6.873521 4.228101 4.229910 6.854302 6.799443 7.684169 2.791650 2.793432 7.174588 6.819672 7.510987 1.120300 7.192830 7.533025 7.653694 8.306247 6.528918 7.928385 6.802337 6.812259 4.766821 4.865999 4.878784 4.761790 7.523254 5.887138 8.566134 8.165984 2.636878 3.096198 3.095512 2.639745 6.865776 8.043200 8.587211 1.800313 1.799991 0.000000 6.344797 6.959039 8.378921 7.014304 7.828006 5.745959 6.595573 8.364376 7.434847 4.530453 6.394896 6.967736 8.648790 4.913430 3.288746 4.215428 9.061993 2.184356 2.891274 1.107490 2.961902 7.760096 8.053330 8.838857 5.608080 7.349485 5.575577 8.786021 9.065499 8.393384 7.282649 6.733064 6.701811 6.354628 7.022294 9.748580 8.242535 3.502733 4.974314 7.143038 10.120136 9.111286 8.739566 0.000000 5.811972 5.963049 7.099619 6.155177 7.249032 4.974616 5.295284 7.356311 7.142578 4.064025 6.398172 5.632569 7.590733 4.891661 2.648841 4.618409 7.788676 2.177587 3.479311 1.103658 4.084254 6.756885 7.563350 8.174493 4.556507 5.935802 4.236961 7.960585 7.935827 8.201857 6.921697 6.759216 6.947099 5.188026 5.517528 8.691829 7.355558 2.363884 5.589244 6.460897 8.866349 7.711476 7.609640 1.784977 0.000000 6.709034 6.293865 7.198935 6.722555 7.619077 5.750931 5.817523 7.565677 7.174722 4.532484 6.418942 5.830689 7.563503 4.922274 3.290799 4.224778 7.678722 2.184755 2.894013 1.107549 2.962067 7.521449 8.079596 8.514778 5.594196 6.678637 4.911904 8.057784 8.335889 8.159403 6.767929 7.002871 6.727789 5.078058 5.849659 8.638872 7.082105 3.512908 4.987466 7.482995 8.748654 7.706362 7.248308 1.775668 1.785921 0.000000 6.910855 7.048999 8.702078 7.162179 7.237406 6.383019 7.437227 8.130860 6.118255 4.874202 4.986603 7.687775 8.350818 4.056555 4.611120 2.640817 9.324714 3.477504 2.175838 4.083573 1.103315 8.229572 7.572371 8.156892 6.909983 8.463466 6.808217 8.077691 9.118560 6.698135 5.868891 5.632206 4.597301 6.786140 8.240607 9.295296 7.562319 5.584718 2.353530 7.893892 10.189223 9.797525 8.724336 4.022897 5.166859 4.031369 0.000000 6.869069 7.434416 9.075440 7.467369 7.827792 6.391738 7.529723 8.703277 6.981208 4.907649 5.759456 7.856497 8.976324 4.534369 4.212808 3.289279 9.730283 2.885897 2.184142 2.947709 1.107440 8.426420 8.065421 8.834990 6.679363 8.465052 6.696425 8.836499 9.589255 7.722834 6.819353 6.219526 5.640767 7.038375 8.207759 10.009022 8.325266 4.971254 3.505310 7.821036 10.697637 10.026346 9.219101 2.507971 4.013490 3.066518 1.786077 0.000000 7.200533 6.810050 7.998907 7.186380 7.604667 6.392173 6.860176 7.930472 6.684694 4.905083 5.766915 6.872106 7.929636 4.530539 4.219989 3.285403 8.458929 2.897296 2.184600 2.975269 1.107549 8.201301 8.077272 8.495824 6.669209 7.892301 6.159934 8.100079 8.895811 7.445812 6.248510 6.492668 5.647879 5.915067 7.238919 8.923920 7.170000 4.989175 3.500550 8.127235 9.410308 8.775351 7.821290 3.101491 4.040554 2.535350 1.786035 1.775690 0.000000 0.3928353 0.2178560 0.1747717 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= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15013 LenP2D= 47319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.62D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.783012576693 -885.902320593217 -0.119308016524 -886.182343850449 -0.280023257232 -886.189935647886 -0.007591797437 -886.198706659992 -0.008771012106 -886.199657355617 -0.000950695625 -886.199707697095 -0.000050341478 -886.199711753515 -0.000004056420 -886.199583657328 0.000128096187 -886.199587038082 -0.000003380754 -886.199585484583 0.000001553499 -886.199587624430 -0.000002139847 -886.199587632694 -0.000000008264 -886.199587632969 -0.000000000275 -886.199587633012 -0.000000000043 -886.199587633041 -0.000000000029 -886.199587633 16 8.821082688479e+02 -5.682013842326e+03 2.103591854701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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. -4.73439655e-01 -2.60221992e-01 1.02794090e-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 8 7 7 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 0.019159743 0.012841253 0.001171007 -0.011529613 0.008858782 0.009297786 0.009705806 -0.009367994 -0.011742960 -0.000199080 -0.007543767 -0.003204450 -0.006305242 0.006249578 0.000922675 -0.006089233 -0.001669860 0.005973344 0.010679754 -0.006486690 -0.008069429 0.008292418 -0.003829752 -0.009955134 -0.004264119 0.001745130 -0.007177466 -0.008744029 -0.007247618 0.008590506 0.007456276 0.009828233 0.000038618 -0.008729964 0.005381677 0.007135564 -0.008270512 0.004377315 0.009389902 0.005794134 0.007668087 -0.005686683 -0.000515374 0.003408720 -0.002717389 -0.002820075 0.002154480 0.003328773 -0.009055926 0.009105282 0.011388622 -0.000632107 -0.003135515 0.003742008 0.002167564 -0.001447472 -0.003642444 0.002743514 -0.006964661 0.002062202 0.005276636 -0.004872377 -0.004014773 -0.001070092 -0.001117735 -0.000111484 -0.001589472 -0.002930721 -0.001906207 -0.000690024 0.000008887 0.002311817 0.000527031 -0.002773173 -0.007309451 -0.003311129 0.002948076 0.000314088 -0.004344262 0.000250585 -0.003373359 -0.001089784 -0.004615052 0.002826113 -0.001708999 -0.000098328 0.003593525 -0.000384762 0.002508092 0.000390029 0.000967931 0.002095228 0.000894259 -0.003706555 -0.002092021 -0.004453512 0.000350264 -0.003996699 -0.001055868 0.001406323 0.000739127 -0.003455926 -0.000649311 0.001384190 -0.001164646 0.000988914 -0.000650759 0.001584290 0.003602375 -0.002336809 -0.000141209 -0.001963569 -0.001505635 0.005167747 0.002306847 0.002196882 -0.004373978 -0.007988826 0.007780842 0.010820530 -0.001549990 0.000881886 -0.002048597 0.000403323 -0.002029583 0.001798509 0.008370513 -0.002619792 -0.006199144 0.005451668 -0.002562119 0.000142566 -0.002883834 0.000692001 0.003714015 0.000412817 -0.005237359 -0.003274702 0.000167669 0.003367340 -0.002794828 0.004466810 -0.003346991 0.002337735 -0.000612443 -0.005993190 -0.001062588 0.019159743 0.005271412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.209456952205 -886.209486506413 -0.000029554208 -886.209486410921 0.000000095492 -886.209486742824 -0.000000331903 -886.209486754146 -0.000000011323 -886.209486762727 -0.000000008580 -886.209486763108 -0.000000000381 -886.209486763118 -0.000000000010 -886.209486763115 0.000000000004 -886.209486763 9 8.816006133235e+02 -5.639048162902e+03 2.082292135062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754568 -13.984784 -13.982766 -9.947507 -9.926111 -9.911810 -9.911060 -9.910629 -9.910153 -9.906144 -9.900766 -9.899654 -9.896599 -9.895623 -9.888850 -9.885880 -9.885250 -9.884771 -9.883179 -9.880555 -9.880351 -0.920050 -0.852162 -0.816711 -0.772802 -0.724201 -0.695836 -0.691419 -0.682579 -0.667847 -0.640426 -0.622312 -0.614277 -0.578365 -0.571022 -0.560520 -0.546705 -0.530048 -0.500320 -0.481598 -0.474733 -0.447059 -0.445547 -0.428516 -0.418210 -0.407073 -0.404976 -0.397549 -0.393100 -0.389487 -0.384516 -0.377574 -0.375836 -0.365984 -0.354350 -0.349484 -0.346851 -0.342961 -0.336709 -0.333686 -0.332882 -0.328192 -0.321568 -0.317344 -0.301567 -0.300558 -0.296369 -0.292095 -0.287916 -0.279021 -0.273795 -0.271705 -0.266511 -0.259336 -0.212272 -0.205680 -0.191437 -0.160673 -0.158362 -0.028073 -0.018397 0.043574 0.073049 0.079642 0.085352 0.087383 0.095689 0.106425 0.108678 0.112715 0.116736 0.118251 0.121565 0.122458 0.129785 0.132379 0.136765 0.147134 0.150600 0.151562 0.152422 0.155102 0.159233 0.162173 0.162818 0.172587 0.173907 0.177054 0.181973 0.185487 0.186989 0.187782 0.192186 0.195353 0.201931 0.205133 0.206063 0.211664 0.216315 0.225804 0.229683 0.231168 0.236872 0.248079 0.250599 0.252901 0.259011 0.266991 0.269533 0.275056 0.282902 0.289824 0.294098 0.301701 0.307250 0.313552 0.322441 0.326439 0.330125 0.345757 0.348524 0.356681 0.360171 0.361516 0.366641 0.373367 0.381774 0.386202 0.388211 0.393459 0.397245 0.400265 0.407235 0.408711 0.414412 0.421391 0.434891 0.437277 0.447809 0.454025 0.456486 0.466381 0.476876 0.483819 0.488498 0.504310 0.509471 0.515089 0.519799 0.530482 0.542239 0.562299 0.573990 0.582052 0.595768 0.607540 0.609921 0.621909 0.643242 0.649107 0.656625 0.667860 0.683991 0.698929 0.720393 0.754996 0.770070 0.791661 0.798980 0.830979 0.833347 0.847320 0.861276 0.864196 0.873106 0.888228 0.905833 0.918293 0.923672 0.935200 0.957405 0.964623 0.967376 1.000826 1.006158 1.015304 1.023900 1.033401 1.041881 1.049568 1.053871 1.062942 1.076734 1.086159 1.101417 1.107626 1.117158 1.129308 1.146497 1.151749 1.155549 1.163066 1.172523 1.179649 1.186719 1.192584 1.207105 1.216874 1.234635 1.240962 1.249219 1.264442 1.299536 1.309538 1.350543 1.355516 1.371721 1.404240 1.446160 1.452018 1.485366 1.543566 1.547129 1.639968 1.793087 22.350168 22.497762 22.545828 22.573821 22.590535 22.601571 22.621641 22.634769 22.639509 22.647839 22.663223 22.680430 22.687285 22.708834 22.714666 22.745586 22.757355 22.847111 31.537151 31.572730 41.543449 29.118109 22.049032 22.049464 15.958487 15.958974 15.957553 15.957547 15.957002 15.956747 15.957618 15.955181 15.954844 15.954210 15.953278 15.953131 15.955931 15.955934 15.953247 15.956812 15.956716 15.957670 2.499438 1.661192 1.802791 1.485939 1.458800 1.462222 1.517243 1.470160 1.478079 1.531248 1.406865 1.539363 1.462287 1.558190 1.575204 1.481652 1.330328 1.387075 1.287417 1.550186 1.164382 1.239065 1.273593 1.162957 1.159411 1.084875 1.177514 1.218641 1.307959 1.350721 0.913484 1.048222 1.140468 1.164437 1.218504 0.990449 1.313167 1.279492 1.147948 1.191898 1.234488 1.207495 1.299489 1.272724 1.287142 1.304595 1.496576 1.425296 1.555724 1.473330 1.367543 1.363457 1.612682 2.199593 1.197091 1.268634 1.681420 1.632671 1.517862 1.417861 1.454557 1.321167 1.149482 1.533435 1.128241 1.223633 1.284667 1.336156 1.170687 1.240975 1.166441 1.179717 1.165117 1.348823 1.191385 1.303513 1.407142 1.138652 1.178443 1.166132 1.065210 1.298547 1.134249 1.268078 1.394650 1.167459 1.248376 1.433993 1.268805 1.343863 1.343778 1.199320 1.215955 1.391920 1.352077 1.538616 1.261016 1.490525 1.233068 1.460023 1.323205 1.550845 1.661669 1.339895 1.278621 1.689311 1.470864 1.157261 1.502052 1.493050 1.685831 1.347335 1.503723 1.607762 1.599337 1.768090 1.648157 1.727000 1.529044 1.836235 1.825827 2.174987 2.162958 1.819586 2.156260 1.895237 1.716870 1.552459 1.993439 1.737235 1.818487 2.094837 2.198199 2.070617 2.573218 2.083718 1.969152 2.172641 2.337684 2.081081 1.713248 2.399921 2.293090 1.802983 1.833521 1.938387 2.344737 2.199874 1.957799 1.915503 2.104210 2.132395 1.853218 2.289389 1.954985 2.002162 2.551717 2.215448 2.599882 2.558060 2.383736 2.438618 2.193578 2.277350 2.192534 2.329595 2.202288 2.275107 2.612548 2.604670 2.626981 2.615714 2.765500 3.013994 2.675985 2.944556 2.913404 2.569831 2.700653 2.915701 2.925720 2.838100 2.981856 2.901154 2.631726 2.818281 2.794007 2.901901 2.798755 3.001774 2.953830 2.690050 2.754571 2.772142 2.746656 2.761901 2.801209 2.674624 2.720402 2.723694 2.690427 2.714646 2.748654 2.817113 2.860879 2.727230 2.733489 2.711495 2.758692 2.844253 2.968137 2.862398 2.901935 2.848205 2.843452 2.682993 2.975666 2.951917 3.092602 3.174117 3.220121 3.613029 4.111617 4.811208 57.412623 57.405308 57.412930 57.408072 57.405245 57.410550 57.406366 57.395454 57.407962 57.391538 57.393759 57.374699 57.392544 57.395286 57.386261 57.396941 57.399839 57.390571 80.073298 80.071667 105.846699 8.816006133235D+02 PT6209S Mon Apr 9 12:05:36 2018 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 O N N 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 -0.450118 -0.118523 -0.071349 -0.033524 -0.478648 -0.421608 -0.343931 -0.357570 -0.397231 0.550522 -0.614416 -0.409137 -0.405041 0.407074 -0.727105 -0.707293 -0.624465 0.340079 0.368126 -0.836541 -0.834040 0.188130 0.212471 0.215617 0.224017 0.198905 0.202115 0.213222 0.197768 0.196477 0.238071 0.246103 0.207501 0.204125 0.200425 0.202512 0.196047 0.230928 0.247329 0.336325 0.223974 0.223879 0.197620 0.224895 0.231540 0.222995 0.234290 0.224448 0.223012 0.00000 -9.91181 -9.91106 -9.91063 -9.91015 -9.90614 -9.90077 -9.89965 -9.89660 -9.89562 -9.88885 -9.88588 -9.88525 -9.88477 -9.88318 -9.88055 -9.88035 -0.92005 -0.85216 -0.81671 -0.77280 -0.72420 -0.69584 -0.69142 -0.68258 -0.66785 -0.64043 -0.62231 -0.61428 -0.57836 -0.57102 -0.56052 -0.54671 -0.53005 -0.50032 -0.48160 -0.47473 -0.44706 -0.44555 -0.42852 -0.41821 -0.40707 -0.40498 -0.39755 -0.39310 -0.38949 -0.38452 -0.37757 -0.37584 -0.36598 -0.35435 -0.34948 -0.34685 -0.34296 -0.33671 -0.33369 -0.33288 -0.32819 -0.32157 -0.31734 -0.30157 -0.30056 -0.29637 -0.29210 -0.28792 -0.27902 -0.27380 -0.27170 -0.26651 -0.25934 -0.21227 -0.20568 -0.19144 -0.16067 -0.15836 -0.02807 -0.01840 0.04357 0.07305 0.07964 0.08535 0.08738 0.09569 0.10642 0.10868 0.11271 0.11674 0.11825 0.12157 0.12246 0.12979 0.13238 0.13677 0.14713 0.15060 0.15156 0.15242 0.15510 0.15923 0.16217 0.16282 0.17259 0.17391 0.17705 0.18197 0.18549 0.18699 0.18778 0.19219 0.19535 0.20193 0.20513 0.20606 0.21166 0.21632 0.22580 0.22968 0.23117 0.23687 0.24808 0.25060 0.25290 0.25901 0.26699 0.26953 0.27506 0.28290 0.28982 0.29410 0.30170 0.30725 0.31355 0.32244 0.32644 0.33012 0.34576 0.34852 0.35668 0.36017 0.36152 0.36664 0.37337 0.38177 0.38620 0.38821 0.39346 0.39725 0.40027 0.40723 0.40871 0.41441 0.42139 0.43489 0.43728 0.44781 0.45403 0.45649 0.46638 0.47688 0.48382 0.48850 0.50431 0.50947 0.51509 0.51980 0.53048 0.54224 0.56230 0.57399 0.58205 0.59577 0.60754 0.60992 0.62191 0.64324 0.64911 0.65663 0.66786 0.68399 0.69893 0.72039 0.75500 0.77007 0.79166 0.79898 0.83098 0.83335 0.84732 0.86128 0.86420 0.87311 0.88823 0.90583 0.91829 0.92367 0.93520 0.95741 0.96462 0.96738 1.00083 1.00616 1.01530 1.02390 1.03340 1.04188 1.04957 1.05387 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-0.00693 -0.05281 -0.05119 0.03056 0.09251 0.02936 0.01042 0.02131 0.01256 0.02743 -0.02204 -0.02901 -0.00097 -0.00094 0.00017 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13240 0.85938 0.94635 0.93406 1.14952 1.07441 1.19909 0.42224 0.32755 0.40454 1.15943 0.83081 0.82861 0.79783 1.00915 0.93124 1.05906 0.18107 0.09826 0.21081 1.15941 0.83089 0.83506 0.73157 1.00749 0.93897 1.06283 0.15909 0.09792 0.23390 1.17442 0.81400 0.72691 0.61139 0.86329 0.82653 0.87837 0.07668 0.02150 0.04047 1.17428 0.81415 0.72127 0.66036 0.91287 0.88200 0.86873 0.17071 0.19029 0.07047 1.17445 0.81385 0.73045 0.71919 0.85776 0.77675 0.90774 0.12134 0.06574 0.22464 1.17430 0.81410 0.72961 0.63964 0.94130 0.83838 0.86039 0.14948 0.05173 0.15410 1.17431 0.81413 0.73096 0.63201 0.82532 0.90401 0.90894 0.08300 0.12822 0.15002 1.17429 0.81423 0.72345 0.63184 0.85290 0.92651 0.87648 0.05937 0.16503 0.15841 1.17433 0.81381 0.75287 0.39858 0.83047 0.89175 0.87930 0.06631 -0.09283 -0.21598 1.17425 0.81413 0.72014 0.69494 0.87575 0.88709 0.91689 0.12345 0.17928 0.20243 1.17433 0.81414 0.73070 0.63976 0.82718 0.89819 0.90677 0.10788 0.14110 0.16739 1.17433 0.81415 0.73069 0.63829 0.93344 0.83789 0.86025 0.20149 0.06604 0.14704 1.17440 0.81378 0.75589 0.42553 0.83169 0.87613 0.87096 0.03066 -0.03926 -0.14528 1.17437 0.81389 0.74995 0.57209 0.83694 0.89347 0.89075 0.24341 0.24585 0.27080 1.17437 0.81390 0.74891 0.57766 0.84074 0.88893 0.89161 0.25062 0.23277 0.26848 1.17430 0.81432 0.73531 0.68138 0.90509 0.85385 0.91623 0.18497 0.14503 0.20380 1.17438 0.81389 0.75081 0.42583 0.83640 0.86957 0.87893 0.05979 -0.01564 -0.12027 1.17440 0.81391 0.75409 0.41568 0.82069 0.88320 0.87457 0.06806 -0.03516 -0.12178 1.17419 0.81429 0.72271 0.73219 0.92264 0.88918 0.91770 0.23650 0.18175 0.23365 1.17419 0.81429 0.72269 0.73261 0.90032 0.91696 0.91286 0.19931 0.22237 0.22596 0.51263 0.31088 0.51117 0.27750 0.51734 0.26853 0.52283 0.25598 0.50950 0.30518 0.51957 0.25997 0.51838 0.26828 0.50971 0.30194 0.51542 0.29358 0.51206 0.25717 0.50915 0.26060 0.51696 0.28090 0.50865 0.29859 0.51550 0.28131 0.51544 0.28056 0.50877 0.30521 0.51854 0.25747 0.51836 0.24837 0.49008 0.17772 0.51316 0.26518 0.51317 0.26507 0.50869 0.30441 0.50830 0.26677 0.51242 0.25908 0.50841 0.26905 0.51230 0.25694 0.50819 0.26809 0.50817 0.26872 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 O N N 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 -0.449540 -0.106253 -0.057131 -0.033565 -0.465139 -0.391927 -0.353030 -0.350920 -0.382500 0.501381 -0.588350 -0.407444 -0.403605 0.405496 -0.691536 -0.687991 -0.614292 0.326294 0.352356 -0.824801 -0.821575 0.176492 0.211325 0.214127 0.221193 0.185326 0.220469 0.213342 0.188341 0.190993 0.230772 0.230253 0.202132 0.192756 0.203184 0.203997 0.186026 0.223993 0.233267 0.332204 0.221660 0.221767 0.186901 0.224925 0.228504 0.222536 0.230759 0.223720 0.223106 0.00000 -5.28011316e-01 -3.43135538e-01 -4.45039891e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3421 -0.8722 -0.1131 1.6046 -129.4845 -120.2842 -122.1728 -7.1037 -2.3521 -0.5035 -5.5040 3.6963 1.8077 -7.1037 -2.3521 -0.5035 34.6770 10.6922 21.8305 -4.5280 -22.7323 -36.4633 2.2515 14.1301 11.1204 -12.3695 -5522.3921 -2652.4752 -1100.0336 -14.9326 41.7918 36.8265 27.6933 -64.2365 25.5639 -1315.1447 -1098.4743 -594.6755 -9.7039 -31.8789 0.1699 0 -886.2094868 5.003E-9 2.804E-5 -4.0920727,2.7480821,1.3439906,-5.2814416,-1.7487264,-0.374355 C01 [X(C18H28N2O1)] -0.5280113 -0.3431355 -0.044504 @ 0.000035638 -0.000052623 -0.000034099 0.000020813 0.000055496 0.000035993 0.000000358 0.000030203 0.000015375 0.000007847 -0.000029696 -0.000023078 -0.000013862 -0.000006715 0.000037072 0.000016604 0.000029166 0.000019791 0.000013216 -0.000062503 -0.000040200 -0.000013000 -0.000007383 -0.000043012 -0.000056405 -0.000040584 -0.000102861 -0.000022760 -0.000033992 0.000074294 0.000092466 0.000078004 0.000055943 0.000006398 0.000004568 0.000043176 -0.000018731 0.000019567 0.000021984 0.000048139 -0.000042424 -0.000087126 -0.000017351 0.000045353 -0.000028632 -0.000059138 0.000007117 0.000041002 -0.000063936 -0.000021221 0.000008623 0.000002698 0.000003145 -0.000011058 -0.000011678 0.000000645 0.000009281 -0.000002492 -0.000035694 0.000021495 0.000029417 -0.000010423 -0.000040047 -0.000009004 0.000021197 0.000024025 0.000014143 0.000001082 0.000004379 0.000001429 -0.000009417 0.000013492 0.000013273 -0.000019046 -0.000009962 -0.000007280 0.000021160 0.000017045 -0.000000815 -0.000008548 -0.000002628 -0.000001087 -0.000010486 -0.000002729 0.000004369 0.000014834 0.000025740 0.000007690 0.000014235 0.000031267 0.000015159 0.000016889 0.000011833 -0.000038650 -0.000012438 -0.000010062 -0.000000435 -0.000030405 -0.000002500 0.000007602 0.000000168 -0.000023142 -0.000008279 0.000012160 -0.000011460 0.000009813 0.000000583 0.000009929 0.000023622 -0.000011827 -0.000023570 0.000001662 -0.000006498 0.000009520 0.000015269 0.000005514 -0.000006831 -0.000062135 0.000024131 0.000012894 0.000018626 0.000008834 -0.000002599 0.000013740 0.000012564 -0.000011449 0.000022848 0.000001792 -0.000019422 -0.000002353 0.000002622 -0.000009450 -0.000006249 0.000007600 -0.000011467 0.000004209 0.000010181 -0.000008115 -0.000009952 0.000006960 0.000010080 -0.000014578 -0.000007483 0.000006636 -0.000006879 0.000003638 0.000004630 260.2053999999998 AuxInfo=1/0/N:21,20,17,9,11,5,12,13,7,8,16,15,19,18,14,10,4,6,3,2,1/E:(7,8)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:49ONNCCCCCCC3CCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s2;s2;s5;s6;s9;s3s7;s3s8;s10s11;s10;s14;s3;s15;s16s18;s18;s19;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s1;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000287761 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,20,17,9,11,5,12,13,7,8,16,15,19,18,14,10,4,6,3,2,1/E:(7,8)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:49ONNCCCCCCC3CCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s2;s2;s5;s6;s9;s3s7;s3s8;s10s11;s10;s14;s3;s15;s16s18;s18;s19;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s1;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6894.inp" -scrdir="/scratch/" chk=000287761-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287761 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 16 14 14 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 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 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 (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| 0.000176 0.000043 0.027392 0.008424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.898106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.9458981713 266 616 266 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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 0 260.2053999999998 AuxInfo=1/0/N:21,20,17,9,11,5,12,13,7,8,16,15,19,18,14,10,4,6,3,2,1/E:(7,8)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:49ONNCCCCCCC3CCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s2;s2;s5;s6;s9;s3s7;s3s8;s10s11;s10;s14;s3;s15;s16s18;s18;s19;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s1;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828692 0.000000 6.636272 2.930697 0.000000 2.498826 1.494784 4.334984 0.000000 2.889143 2.529826 5.256897 1.549541 0.000000 1.488620 2.539799 5.266817 1.571254 2.587008 0.000000 4.364170 1.488893 2.484193 2.487860 3.868843 2.959339 0.000000 4.981340 1.488994 2.482715 2.483336 2.951059 3.880848 2.428031 0.000000 3.618932 3.086417 5.655474 2.612810 1.543377 3.230590 4.484459 3.540848 0.000000 2.428135 3.072670 5.604940 2.640614 3.313545 1.521706 3.468426 4.488927 3.232869 0.000000 3.234716 3.905172 6.602479 3.264657 2.584531 3.103699 5.049512 4.762779 1.552002 2.593444 0.000000 5.825558 2.499773 1.479688 3.848456 5.028476 4.371437 1.536654 2.868734 5.374456 4.543387 6.007847 0.000000 6.296762 2.497268 1.479653 3.843706 4.362800 5.035557 2.867727 1.536556 4.615800 5.355199 5.764976 2.415793 0.000000 3.119368 3.664393 6.210110 3.273878 3.312350 2.597595 4.432777 4.855287 2.599327 1.423983 1.522834 5.322985 5.672612 0.000000 3.432802 3.836750 5.845965 3.729698 4.654895 2.512417 3.708162 5.305634 4.568036 1.415523 3.868102 4.545653 5.911339 2.443288 0.000000 4.393493 4.731135 6.919292 4.601002 4.653443 3.863743 5.334048 5.890265 3.696508 2.433389 2.529808 5.953068 6.447720 1.415933 2.767835 0.000000 8.044937 4.325049 1.474407 5.771977 6.628023 6.636607 3.813313 3.812161 6.862772 6.806539 7.788067 2.457469 2.457527 7.333982 6.890437 7.855913 0.000000 4.652898 4.895195 6.616052 4.964587 5.712217 3.845471 4.779753 6.288823 5.296642 2.489359 4.396641 5.297340 6.679647 2.875904 1.413989 2.440872 7.462752 0.000000 5.050886 5.278064 7.123703 5.324164 5.708367 4.382044 5.510361 6.546266 4.930601 2.863076 3.860474 5.967020 6.924762 2.492760 2.435307 1.415125 7.932893 1.424704 0.000000 5.865512 6.007343 7.287346 6.205984 7.114597 5.053478 5.572913 7.386038 6.778882 3.871706 5.914656 5.873412 7.603310 4.393884 2.549212 3.845779 7.958033 1.518227 2.563135 0.000000 6.522402 6.650772 8.226461 6.802292 7.107492 5.900304 6.841531 7.838428 6.170752 4.381013 5.068503 7.090585 8.046010 3.871464 3.841323 2.546235 8.856047 2.562558 1.518260 2.992294 0.000000 2.738546 2.150758 4.535399 1.130372 2.155289 2.158587 2.758205 2.767851 3.537055 3.533516 4.244652 4.185871 4.192316 4.313919 4.489395 5.661783 6.009751 5.820996 6.322331 6.956233 7.820798 0.000000 2.413462 3.454090 6.243427 2.153533 1.106682 2.722673 4.637367 3.964232 2.166233 3.579192 2.729411 5.933901 5.424556 3.585355 4.946885 4.960515 7.650069 6.041691 6.045200 7.449859 7.456407 2.450286 0.000000 3.836069 2.834084 5.138716 2.180276 1.106149 3.525666 4.196348 2.670341 2.187574 4.346762 3.521836 5.220930 4.100965 4.343651 5.637180 5.631916 6.475978 6.700829 6.695007 8.073945 8.062651 2.416892 1.766715 0.000000 2.101199 2.835696 5.144059 2.179382 3.504725 1.109032 2.675841 4.192180 4.273585 2.136281 4.180687 4.112812 5.221383 3.468120 2.519850 4.566382 6.484340 3.933457 4.787161 4.873329 6.275997 2.373739 3.648118 4.302544 0.000000 4.543138 2.161263 2.772721 2.775702 4.205287 3.331655 1.120659 2.743796 5.125066 4.195854 5.769983 2.175494 3.314495 5.266191 4.453558 6.279108 4.112168 5.640917 6.469485 6.358440 7.840018 2.568349 4.843510 4.386520 2.838520 0.000000 3.990640 2.126388 3.414146 2.729131 4.175998 2.562719 1.101792 3.386581 4.671627 2.836952 4.890286 2.143340 3.845270 3.995237 2.766841 4.789809 4.593922 3.864591 4.771313 4.573553 6.110140 3.116406 4.801253 4.742748 2.081864 1.803082 0.000000 5.089245 2.127259 3.418204 2.716656 2.552706 4.183905 3.387862 1.102560 2.940845 4.709686 4.361637 3.852863 2.150209 4.775938 5.720887 5.818560 4.600032 6.636865 6.675546 7.865430 7.930741 3.122612 3.594689 2.055156 4.734877 3.761259 4.225042 0.000000 5.180425 2.162867 2.764369 2.776671 3.327049 4.224132 2.742293 1.120260 4.272376 5.126251 5.509439 3.308372 2.173472 5.652381 5.930967 6.790193 4.103614 7.043378 7.427512 8.089129 8.778249 2.585348 4.166525 2.851929 4.377895 2.581885 3.762798 1.799393 0.000000 4.416879 4.015321 6.395688 3.532325 2.163083 4.248129 5.469126 4.164585 1.108491 4.289589 2.168941 6.292744 5.200545 3.502939 5.632920 4.450465 7.547181 6.288057 5.776126 7.785571 6.901582 4.305247 2.551701 2.406757 5.303204 6.050483 5.741419 3.330848 4.825944 0.000000 4.305929 2.706764 4.909591 2.814905 2.185836 3.551816 4.078861 3.044835 1.106239 3.355797 2.188044 4.692122 3.826526 2.762210 4.508358 3.632930 5.997743 5.116104 4.739312 6.531483 5.901877 3.820970 3.084558 2.611699 4.469491 4.863391 4.355031 2.485018 3.980305 1.785344 0.000000 2.724262 4.446356 7.298248 3.458124 2.698158 3.118537 5.541883 5.327014 2.169342 2.916168 1.108382 6.682123 6.501518 2.155598 4.213546 3.210391 8.572281 4.868352 4.456043 6.354584 5.685707 4.242048 2.375808 3.659203 4.191221 6.106975 5.333971 4.936116 5.905946 2.580675 3.080660 0.000000 4.272546 4.795380 7.311407 4.311559 3.499119 4.182267 5.962440 5.527958 2.176043 3.472404 1.106640 6.768020 6.384700 2.145975 4.587186 2.560263 8.390501 4.824780 3.975238 6.314704 4.917161 5.307049 3.645778 4.295134 5.238169 6.754395 5.808910 5.007860 6.353660 2.367165 2.617057 1.779888 0.000000 5.991306 2.782082 2.158530 4.150041 5.182288 4.506417 2.170546 3.301952 5.205030 4.301097 5.689154 1.120527 2.719927 4.891406 4.200572 5.291634 2.770657 4.692219 5.223800 5.258984 6.217918 4.738783 6.123864 5.492718 4.395548 3.094080 2.428237 4.090662 4.016098 6.128331 4.400645 6.488009 6.318825 0.000000 6.400650 3.445662 2.114725 4.647951 5.958160 4.970996 2.166819 3.861068 6.384920 5.160571 6.912706 1.106625 3.375068 6.091876 4.907949 6.653363 2.672282 5.616314 6.470534 5.928669 7.534388 4.843511 6.788367 6.178073 4.484896 2.459591 2.480357 4.895138 4.107791 7.338026 5.748955 7.533181 7.701084 1.801869 0.000000 7.138376 3.444466 2.114866 4.643845 4.963311 5.968259 3.862873 2.167349 5.251236 6.375167 6.543269 3.375263 1.106621 6.619139 6.998107 7.412533 2.670365 7.770399 7.960164 8.703572 9.051751 4.856909 6.003150 4.473113 6.178158 4.119059 4.890880 2.483660 2.461499 5.656023 4.495258 7.254042 7.108162 3.733402 4.208613 0.000000 6.469895 2.776187 2.157955 4.142123 4.500350 5.180930 3.295218 2.172504 4.369426 5.187670 5.414859 2.717089 1.121053 5.284801 5.711719 5.866022 2.771663 6.275814 6.342676 7.220184 7.336586 4.742024 5.602069 4.378077 5.492531 4.016538 4.073194 2.443807 3.094642 4.932118 3.403907 6.288590 5.880922 2.539175 3.732134 1.802113 0.000000 3.602628 4.004879 5.764057 3.914640 5.094809 2.671152 3.505284 5.473737 5.293360 2.166826 4.754171 4.385934 6.065388 3.433624 1.099024 3.866677 6.810220 2.163314 3.426712 2.731551 4.721771 4.440590 5.352788 6.009581 2.199773 4.052650 2.434205 6.056796 5.936789 6.384055 5.243538 4.990490 5.570879 4.239709 4.530385 7.149486 6.032859 0.000000 5.150239 5.451440 7.592350 5.322264 5.091962 4.754191 6.211141 6.450390 3.883889 3.424262 2.694284 6.753647 6.966737 2.163868 3.865714 1.097899 8.468294 3.430181 2.163954 4.723410 2.726543 6.407545 5.378292 5.999007 5.555142 7.176060 5.769363 6.214445 7.400135 4.399836 3.828867 3.405364 2.250012 6.034693 7.522158 7.852564 6.280854 4.964504 0.000000 0.993085 4.059129 6.742655 2.649936 3.093734 2.028920 4.515721 5.054358 4.151946 3.285796 4.036542 6.039563 6.449153 4.054674 4.207815 5.362706 8.191685 5.505839 5.999465 6.636310 7.483117 2.460810 2.502228 3.835390 2.331500 4.450759 4.270155 5.207730 5.035468 4.865217 4.858828 3.475890 5.086954 6.375581 6.560412 7.210860 6.781257 4.182443 6.114362 0.000000 8.703087 4.924641 2.119601 6.318838 7.024772 7.356349 4.600155 4.098695 7.299313 7.628689 8.375444 3.408923 2.701438 8.085469 7.839021 8.667676 1.105116 8.454836 8.855706 9.018902 9.787791 6.471368 8.054729 6.703345 7.262389 4.768942 5.491753 4.758075 4.246867 7.862111 6.444045 9.147048 8.951469 3.783029 3.672316 2.438211 3.126698 7.785094 9.215134 8.784055 0.000000 8.457086 4.926038 2.119478 6.321255 7.347181 7.035540 4.101667 4.598272 7.674940 7.229406 8.502047 2.702595 3.408797 7.908900 7.134197 8.403399 1.105100 7.697682 8.325562 8.006891 9.226863 6.468068 8.316635 7.257077 6.714676 4.255557 4.756036 5.496199 4.757677 8.433271 6.855622 9.243873 9.158959 3.126351 2.441605 3.670205 3.784057 6.901304 9.098800 8.565894 1.788001 0.000000 8.315940 4.614456 2.177171 6.107762 6.868952 6.873521 4.228102 4.229911 6.854302 6.799443 7.684169 2.791651 2.793432 7.174589 6.819673 7.510987 1.120300 7.192830 7.533026 7.653695 8.306247 6.528919 7.928385 6.802336 6.812259 4.766822 4.865999 4.878784 4.761790 7.523254 5.887138 8.566134 8.165984 2.636878 3.096198 3.095512 2.639745 6.865776 8.043200 8.587212 1.800313 1.799991 0.000000 6.344797 6.959039 8.378920 7.014304 7.828006 5.745958 6.595572 8.364376 7.434847 4.530453 6.394896 6.967736 8.648790 4.913431 3.288746 4.215429 9.061994 2.184357 2.891274 1.107489 2.961902 7.760096 8.053330 8.838857 5.608080 7.349485 5.575578 8.786021 9.065499 8.393385 7.282649 6.733064 6.701811 6.354628 7.022294 9.748580 8.242535 3.502734 4.974314 7.143038 10.120137 9.111286 8.739566 0.000000 5.811972 5.963048 7.099619 6.155177 7.249032 4.974615 5.295284 7.356311 7.142578 4.064024 6.398172 5.632568 7.590733 4.891661 2.648841 4.618409 7.788676 2.177587 3.479311 1.103658 4.084254 6.756885 7.563350 8.174493 4.556507 5.935801 4.236962 7.960586 7.935827 8.201857 6.921697 6.759216 6.947098 5.188027 5.517528 8.691829 7.355558 2.363884 5.589244 6.460896 8.866350 7.711476 7.609641 1.784976 0.000000 6.709035 6.293865 7.198935 6.722556 7.619077 5.750931 5.817523 7.565677 7.174722 4.532484 6.418943 5.830689 7.563503 4.922275 3.290800 4.224778 7.678722 2.184755 2.894014 1.107549 2.962067 7.521449 8.079596 8.514778 5.594196 6.678636 4.911904 8.057784 8.335888 8.159403 6.767930 7.002871 6.727790 5.078058 5.849659 8.638872 7.082105 3.512909 4.987466 7.482995 8.748654 7.706362 7.248308 1.775669 1.785921 0.000000 6.910855 7.048999 8.702078 7.162179 7.237407 6.383018 7.437227 8.130860 6.118256 4.874203 4.986603 7.687775 8.350819 4.056555 4.611120 2.640817 9.324714 3.477505 2.175838 4.083573 1.103315 8.229572 7.572371 8.156892 6.909983 8.463466 6.808218 8.077692 9.118560 6.698135 5.868892 5.632206 4.597301 6.786140 8.240607 9.295296 7.562318 5.584718 2.353530 7.893892 10.189223 9.797525 8.724337 4.022897 5.166859 4.031370 0.000000 6.869068 7.434416 9.075439 7.467369 7.827791 6.391737 7.529722 8.703276 6.981208 4.907648 5.759456 7.856497 8.976324 4.534369 4.212808 3.289279 9.730283 2.885897 2.184141 2.947708 1.107439 8.426419 8.065420 8.834989 6.679363 8.465051 6.696425 8.836499 9.589255 7.722834 6.819353 6.219525 5.640767 7.038374 8.207759 10.009022 8.325265 4.971254 3.505310 7.821036 10.697637 10.026346 9.219101 2.507971 4.013490 3.066518 1.786077 0.000000 7.200534 6.810050 7.998907 7.186380 7.604667 6.392173 6.860175 7.930472 6.684694 4.905083 5.766915 6.872106 7.929637 4.530540 4.219989 3.285403 8.458929 2.897296 2.184600 2.975269 1.107549 8.201301 8.077272 8.495824 6.669210 7.892301 6.159934 8.100080 8.895811 7.445813 6.248510 6.492668 5.647879 5.915067 7.238919 8.923920 7.170000 4.989176 3.500550 8.127235 9.410308 8.775351 7.821290 3.101491 4.040554 2.535350 1.786035 1.775690 0.000000 C18H28N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,20,17,9,11,5,12,13,7,8,16,15,19,18,14,10,4,6,3,2,1/E:(7,8)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:49ONNCCCCCCC3CCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s2;s2;s5;s6;s9;s3s7;s3s8;s10s11;s10;s14;s3;s15;s16s18;s18;s19;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s1;s17;s17;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928353 0.2178560 0.1747717 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= 16653 NPrTT= 83146 LenC2= 15013 LenP2D= 47319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.62D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 260 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.810418278254 -885.923688848069 -0.113270569815 -886.191955993731 -0.268267145661 -886.200440741594 -0.008484747863 -886.208666261317 -0.008225519724 -886.209507528112 -0.000841266795 -886.209568744857 -0.000061216745 -886.209573898419 -0.000005153562 -886.209486150036 0.000087748383 -886.209490463126 -0.000004313090 -886.209489169660 0.000001293466 -886.209490866421 -0.000001696761 -886.209490885328 -0.000000018907 -886.209490885933 -0.000000000604 -886.209490886083 -0.000000000150 -886.209490886065 0.000000000018 -886.209490886074 -0.000000000009 -886.209490886 17 8.816006328506e+02 -5.639048195782e+03 2.082292173874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 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= 810000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.68D+02 6.82D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.57D+01 1.61D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.14D-01 3.30D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.51D-05 2.99D-04. 69 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.71D-09 4.20D-06. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.96D-13 4.89D-08. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.81D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 663 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.851 -21.834 222.360 -11.435 -8.091 184.491 325.975 -49.461 376.157 -36.061 -20.537 346.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8636.500S Mon Apr 9 12:41:51 2018 -18.75456 -13.98478 -13.98277 -9.94750 -9.92611 -9.91181 -9.91106 -9.91063 -9.91015 -9.90615 -9.90076 -9.89965 -9.89660 -9.89562 -9.88885 -9.88588 -9.88525 -9.88477 -9.88318 -9.88056 -9.88035 -0.92005 -0.85216 -0.81671 -0.77280 -0.72420 -0.69584 -0.69142 -0.68258 -0.66785 -0.64043 -0.62231 -0.61428 -0.57836 -0.57102 -0.56052 -0.54671 -0.53005 -0.50032 -0.48160 -0.47473 -0.44706 -0.44554 -0.42852 -0.41821 -0.40707 -0.40498 -0.39755 -0.39310 -0.38949 -0.38451 -0.37757 -0.37584 -0.36598 -0.35435 -0.34948 -0.34685 -0.34296 -0.33671 -0.33369 -0.33288 -0.32819 -0.32157 -0.31734 -0.30157 -0.30056 -0.29637 -0.29209 -0.28792 -0.27902 -0.27379 -0.27171 -0.26651 -0.25934 -0.21227 -0.20568 -0.19144 -0.16067 -0.15836 -0.02807 -0.01840 0.04358 0.07304 0.07964 0.08535 0.08738 0.09569 0.10643 0.10868 0.11271 0.11674 0.11825 0.12157 0.12246 0.12979 0.13238 0.13676 0.14714 0.15060 0.15156 0.15242 0.15510 0.15923 0.16217 0.16282 0.17259 0.17391 0.17705 0.18197 0.18549 0.18699 0.18778 0.19218 0.19535 0.20193 0.20513 0.20606 0.21166 0.21632 0.22581 0.22968 0.23117 0.23687 0.24808 0.25060 0.25290 0.25901 0.26699 0.26953 0.27506 0.28290 0.28983 0.29409 0.30169 0.30725 0.31356 0.32244 0.32645 0.33013 0.34576 0.34853 0.35669 0.36017 0.36152 0.36664 0.37337 0.38177 0.38620 0.38821 0.39346 0.39725 0.40027 0.40723 0.40871 0.41442 0.42139 0.43489 0.43729 0.44781 0.45402 0.45649 0.46638 0.47688 0.48382 0.48851 0.50432 0.50948 0.51510 0.51980 0.53049 0.54224 0.56230 0.57399 0.58206 0.59577 0.60755 0.60994 0.62191 0.64325 0.64911 0.65663 0.66786 0.68399 0.69893 0.72039 0.75500 0.77009 0.79166 0.79897 0.83097 0.83333 0.84732 0.86128 0.86419 0.87311 0.88822 0.90583 0.91829 0.92367 0.93520 0.95740 0.96463 0.96738 1.00082 1.00616 1.01530 1.02391 1.03340 1.04188 1.04956 1.05387 1.06294 1.07674 1.08616 1.10142 1.10763 1.11716 1.12931 1.14650 1.15175 1.15555 1.16307 1.17252 1.17965 1.18673 1.19259 1.20711 1.21688 1.23464 1.24097 1.24922 1.26444 1.29954 1.30954 1.35054 1.35552 1.37172 1.40425 1.44616 1.45201 1.48536 1.54356 1.54713 1.63996 1.79310 22.35017 22.49776 22.54583 22.57382 22.59053 22.60157 22.62164 22.63477 22.63951 22.64784 22.66322 22.68043 22.68729 22.70883 22.71467 22.74559 22.75736 22.84711 31.53715 31.57273 41.54345 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 O N N 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 -0.449582 -0.106227 -0.057129 -0.033780 -0.465155 -0.391649 -0.353077 -0.350891 -0.382503 0.501350 -0.588376 -0.407443 -0.403610 0.405471 -0.691575 -0.688031 -0.614324 0.326249 0.352442 -0.824764 -0.821552 0.176537 0.211329 0.214140 0.221164 0.185348 0.220494 0.213347 0.188337 0.190998 0.230777 0.230257 0.202137 0.192748 0.203187 0.203990 0.186034 0.224020 0.233272 0.332202 0.221671 0.221771 0.186910 0.224917 0.228497 0.222525 0.230750 0.223707 0.223091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.117380 -0.106227 -0.057129 0.142758 -0.039686 -0.170485 0.052764 0.050793 0.039272 0.501350 -0.155982 -0.011508 -0.013586 0.405471 -0.467555 -0.454759 0.016027 0.326249 0.352442 -0.148825 -0.144005 0.00000 -5.21966658e-01 -3.54195249e-01 -2.69206485e-02 2.17851280e+02 -2.18342628e+01 2.22360457e+02 -1.14349103e+01 -8.09089190e+00 1.84490815e+02 -16.1154 -9.4351 -0.0002 0.0004 0.0005 5.5728 27.1486 32.0059 57.8014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1349 31.5388 57.7268 71.9653 89.7726 117.2057 127.9710 147.1611 157.8270 189.8777 202.7580 217.0349 222.9234 232.0699 253.7354 261.0035 273.6449 281.8782 287.3302 296.2729 318.2115 346.9715 357.8249 389.1683 393.3937 429.4883 431.4876 443.3370 479.0986 487.4951 496.4998 525.1024 559.0182 613.8634 632.2716 645.8295 712.2051 724.1744 756.8608 759.1325 769.9733 818.2001 829.6321 848.0224 863.2109 885.8650 892.8860 896.6796 933.2626 949.9705 966.7316 991.6641 997.0990 1008.1561 1012.8967 1027.9068 1044.0396 1048.3594 1053.5221 1063.2207 1070.4797 1080.6057 1085.0498 1109.9265 1128.4432 1139.8277 1146.3094 1150.1280 1164.8360 1180.1867 1186.4883 1198.4412 1212.7371 1228.4212 1239.7082 1255.3151 1268.9570 1271.8424 1285.2053 1288.0224 1296.1417 1305.2145 1317.9010 1332.4241 1341.3613 1349.9551 1356.8325 1364.1248 1369.3893 1372.6925 1378.2057 1384.1859 1386.9671 1393.7759 1404.7254 1427.9810 1430.6501 1452.1382 1452.6308 1458.1444 1459.1226 1460.2049 1461.5669 1463.9787 1473.1687 1473.6199 1473.6945 1477.1518 1479.0095 1481.1258 1508.2505 1580.0076 1625.9942 2746.5270 2841.1904 2845.4742 2855.0907 2858.8778 2870.9872 2964.6616 2965.7867 2971.6596 2973.1829 2981.1488 2998.4087 3015.9950 3021.7257 3026.2368 3031.9363 3034.7158 3036.9145 3038.3836 3051.2808 3063.5162 3068.3274 3073.9449 3076.8589 3079.7259 3092.9937 3105.9870 3525.1151 3.9736 2.8566 3.0556 3.4433 1.0852 3.0315 1.5410 1.8106 4.3589 2.9796 3.2500 3.0837 1.2302 3.0098 1.8376 2.6456 1.2856 2.8857 2.4473 2.6267 2.2578 3.1225 3.1018 3.5050 2.0607 3.1754 2.2670 3.2557 3.0596 2.8988 3.1491 4.3362 2.9102 2.2656 2.8239 3.5608 4.5856 3.3997 3.7719 3.5732 2.9413 3.2052 2.8250 1.5384 1.6822 2.7805 1.4905 1.5005 2.1014 2.5304 4.3657 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