Gaussian 09 GINC-KIMIK2035 CBGUSER 000217793 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 366.26439999999974 0 1 AuxInfo=1/0/N:29,10,27,28,25,26,11,12,21,22,23,24,13,14,9,8,7,18,19,20,15,16,17,6,4,5,1,2,3/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1/rA:54O1O1O1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;;s10;s10;s4s11;s4s12;s1s5s9;s2s6s7;s3s4;s5;s17;s6s19;s18;s18;s19;s20;s23;s24s25;s21;s22;s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29128.inp" -scrdir="/scratch/" chk=000217793.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 000217793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 15 16 17 13 14 17 8 15 18 16 20 45 8 9 16 30 31 32 15 33 34 11 12 35 36 13 37 38 14 39 40 41 42 43 44 19 21 22 20 23 24 27 46 28 47 25 48 26 49 26 50 51 29 52 29 53 54 1.209 1.2132 1.2246 1.4893 1.4926 1.4044 1.4918 1.4192 1.4299 1.4081 1.4342 1.0292 1.5516 1.5359 1.5318 1.1179 1.1111 1.1226 1.516 1.1177 1.1064 1.5339 1.5343 1.1074 1.1085 1.5391 1.114 1.1064 1.5377 1.1066 1.1069 1.1137 1.1114 1.1158 1.112 1.4973 1.4103 1.4089 1.4126 1.3995 1.4049 1.3931 1.0952 1.3974 1.0861 1.3962 1.0917 1.3949 1.0943 1.4002 1.0885 1.0913 1.4003 1.0906 1.3961 1.0898 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 13 13 14 8 8 15 16 16 20 8 8 8 9 9 16 5 5 5 7 7 31 7 7 7 15 15 33 11 11 11 12 12 35 10 10 10 13 13 37 10 10 10 14 14 39 4 4 4 11 11 41 4 4 4 12 12 43 1 1 5 2 2 6 3 3 4 5 5 21 17 17 20 6 6 19 18 18 27 18 18 28 19 19 25 20 20 26 23 23 26 24 24 25 21 21 29 22 22 29 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 17 17 15 18 18 20 45 45 9 16 30 16 30 30 7 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 5 9 9 6 7 7 4 19 19 21 22 22 20 23 23 19 24 24 27 46 46 28 47 47 25 48 48 26 49 49 26 50 50 25 51 51 29 52 52 29 53 53 28 54 54 113.4818 120.8842 117.8786 112.2289 120.857 126.9132 124.3937 120.2406 115.3548 106.065 111.7104 109.9644 110.8563 109.4676 108.7434 105.6724 110.6646 109.5188 110.9059 112.369 107.7289 107.1974 111.9077 112.5134 109.696 110.435 105.1121 111.1477 109.8673 109.9832 109.8773 110.0884 105.737 110.7901 109.7122 110.3568 110.3428 109.7465 105.7764 111.5131 110.1452 110.1714 109.4565 109.5141 105.8819 110.8678 107.7011 110.4985 110.3158 110.7094 106.6176 111.9454 108.9755 107.4015 110.3562 110.6822 107.3217 124.6842 126.7572 108.5585 122.4684 124.1061 113.4241 120.9383 122.2155 116.7763 120.0046 120.0625 119.9329 120.3341 120.0988 119.55 117.8402 121.9882 120.1714 119.5526 120.4782 119.9662 119.4882 121.3933 119.1109 120.2035 119.5153 120.2809 119.376 120.0442 120.5772 119.952 120.0127 120.0352 120.6984 119.4593 119.8419 120.7598 119.3989 119.8412 120.7526 119.3521 119.8946 119.5117 120.145 120.3425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 15 15 15 18 18 18 8 8 18 18 8 8 15 15 20 20 45 45 16 16 45 45 9 9 9 16 16 16 30 30 30 8 8 8 16 16 16 30 30 30 8 8 9 9 30 30 7 7 33 33 34 34 12 12 12 35 35 35 36 36 36 11 11 11 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 3 3 4 4 5 5 22 22 5 5 21 21 17 17 23 23 17 17 20 20 6 6 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49 49 23 23 50 50 21 21 52 52 22 22 53 53 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 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 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 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 8 8 8 8 8 8 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 11 41 42 11 41 42 12 43 44 12 43 44 3 19 3 19 7 31 32 7 31 32 1 9 1 9 21 22 21 22 2 7 2 7 19 24 19 24 5 31 32 5 31 32 5 31 32 15 33 34 15 33 34 15 33 34 2 6 2 6 2 6 1 5 1 5 1 5 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 4 41 42 4 41 42 4 41 42 4 43 44 4 43 44 4 43 44 20 23 20 23 27 46 27 46 28 47 28 47 6 24 6 24 25 48 25 48 26 49 26 49 29 52 29 52 29 53 29 53 26 50 26 50 25 51 25 51 24 51 24 51 28 54 28 54 27 54 27 54 -55.843 64.9343 -178.9741 92.7948 -146.4279 -30.3362 54.0312 176.3836 -67.6584 -95.6179 26.7345 142.6925 -152.8593 30.1153 -5.5443 177.4303 -4.0638 -124.1907 117.1895 175.6008 55.4739 -63.1459 -179.0142 1.1144 1.3459 -178.5255 166.9384 -12.9741 -13.4499 166.6376 6.721 -172.8626 -174.5365 5.8798 148.7326 -31.0638 -30.0652 150.1384 5.2635 125.2321 -114.1243 126.1569 -113.8746 6.7691 -113.0049 6.9636 127.6073 -4.7113 115.6022 -126.307 -126.1547 -5.8411 112.2497 113.8859 -125.8005 -7.7097 -118.3288 61.2469 -0.2662 179.3095 120.1246 -60.2997 -177.5055 2.3626 60.7832 -119.3487 -54.6136 125.2545 -54.9693 67.1056 -176.7274 66.8612 -171.0639 -54.8969 -177.1458 -55.0709 61.0961 53.0037 174.7369 -68.8208 -68.8209 52.9122 169.3546 175.1191 -63.1477 53.2947 55.8132 -63.4037 178.8224 -65.8923 174.8908 57.1169 177.9287 58.7118 -59.0621 -51.9529 -173.5143 67.8321 -174.084 64.3547 -54.299 70.2509 -51.3105 -169.9641 71.5059 -106.982 -111.5097 70.0024 -179.5877 1.0352 0.325 -179.0521 179.4895 -1.5233 -0.4231 178.5641 -0.9479 178.8523 177.5483 -2.6515 179.9905 -0.2091 1.4907 -178.7089 -178.2025 2.3775 2.0058 -177.4142 0.0856 -179.9048 179.466 -0.5244 0.1127 179.8255 -178.8978 0.815 0.2981 -179.788 -179.5007 0.4132 -0.203 179.5953 179.2139 -0.9879 -0.9548 179.2477 179.1313 -0.6661 -0.3951 179.9159 179.5953 -0.0938 0.2944 179.9829 -179.4168 0.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 21492 LenP2D= 65765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.86D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00203 0.00450 0.00480 0.00556 0.00724 0.00853 0.01012 0.01111 0.01231 0.01293 0.01473 0.01643 0.01778 0.01833 0.01959 0.02023 0.02044 0.02057 0.02069 0.02099 0.02104 0.02110 0.02111 0.02119 0.02125 0.02131 0.02141 0.02142 0.02164 0.02206 0.02450 0.02620 0.02978 0.03092 0.03345 0.03952 0.04226 0.04265 0.04365 0.04682 0.04846 0.04929 0.05074 0.05124 0.05270 0.05535 0.05571 0.05785 0.05824 0.05985 0.06118 0.06807 0.07894 0.07919 0.07931 0.08116 0.08128 0.08230 0.08517 0.09054 0.09230 0.09382 0.10239 0.11969 0.12219 0.14030 0.15679 0.15882 0.15954 0.15979 0.15994 0.16000 0.16001 0.16006 0.16011 0.16026 0.16056 0.16584 0.20297 0.21878 0.21974 0.21997 0.22242 0.22492 0.22993 0.23453 0.23549 0.24215 0.24398 0.24651 0.24746 0.24900 0.24944 0.25430 0.27126 0.27378 0.27803 0.28159 0.28284 0.28664 0.29389 0.29722 0.29851 0.31034 0.31683 0.31790 0.31926 0.32141 0.32171 0.32215 0.32354 0.32389 0.32410 0.32503 0.32534 0.32765 0.32872 0.32910 0.32970 0.32981 0.33009 0.33515 0.34135 0.34466 0.34599 0.34703 0.34770 0.34856 0.35004 0.35122 0.35240 0.36650 0.36885 0.39058 0.40843 0.40905 0.41182 0.41377 0.41832 0.42118 0.42674 0.44327 0.44654 0.45288 0.45764 0.45944 0.46044 0.46418 0.47046 0.48073 0.54311 0.69478 0.81205 0.91795 0.98838 RFO step: Lambda=-2.61365302D-07. 1 2 3 0.00201520 0.00000541 0.00000000 0.00000103 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.38399 2.40122 2.44389 2.80833 2.81151 2.62001 2.80725 2.65948 2.69834 2.62177 2.67681 1.96883 2.93387 2.93415 2.90067 2.08886 2.08580 2.09162 2.89804 2.09154 2.08038 2.92028 2.92244 2.09751 2.08972 2.92916 2.09341 2.09162 2.91859 2.09075 2.09184 2.09707 2.07697 2.07972 2.09670 2.84213 2.69157 2.68994 2.71953 2.68236 2.68642 2.66405 2.06211 2.66582 2.06713 2.66134 2.06978 2.66129 2.06244 2.67370 2.06853 2.07027 2.67259 2.07097 2.66935 2.07092 2.06966 1.99039 2.19613 2.06884 1.95502 2.11142 2.21302 2.24290 2.08244 1.95480 1.80209 1.94922 1.91019 1.96402 1.90256 1.93116 1.82408 1.92709 1.93645 1.95052 1.91839 1.90653 1.82801 1.93769 1.99029 1.88859 1.92867 1.88818 1.92411 1.90967 1.92534 1.90886 1.93010 1.86472 1.95062 1.91376 1.93368 1.89846 1.89282 1.87247 1.93044 1.93329 1.92051 1.90299 1.90240 1.87302 1.93211 1.89937 1.91364 1.91371 1.91623 1.88815 1.94887 1.87893 1.87627 1.94042 1.91359 1.90402 2.21401 2.18737 1.88147 2.18007 2.11544 1.98749 2.09602 2.09497 2.09196 2.12018 2.08459 2.07841 2.09659 2.11382 2.07036 2.06026 2.13571 2.08691 2.09035 2.08286 2.10990 2.10072 2.10575 2.07658 2.11941 2.07580 2.08755 2.09599 2.07019 2.11690 2.08081 2.09740 2.10497 2.10803 2.07924 2.09560 2.11515 2.07434 2.09370 2.10500 2.08101 2.09717 2.07670 2.10403 2.10244 -0.95436 1.14999 -3.07111 1.93057 -2.24826 -0.18618 0.97282 3.10734 -1.12673 -1.93230 0.20222 2.25134 -2.71353 0.45104 0.16100 -2.95760 -0.29085 -2.39089 1.77591 2.93735 0.83732 -1.27907 -3.12205 -0.00738 -0.07320 3.04146 -3.02939 0.10867 0.21251 -2.93260 -0.05026 3.07112 -3.10079 0.02059 2.97010 -0.19849 -0.25711 2.85748 0.45640 2.54070 -1.62262 2.57084 -1.62804 0.49183 -1.56779 0.51652 2.63638 -0.46198 1.57248 -2.57249 -2.56637 -0.53191 1.60631 1.56763 -2.68110 -0.54288 -0.75008 2.41089 1.26744 -1.85478 -2.88264 0.27833 -2.86517 0.30283 1.34998 -1.76520 -0.71439 2.45361 -0.95138 1.15519 -3.06445 1.14857 -3.02805 -0.96451 -3.08804 -0.98147 1.08208 0.94944 3.06151 -1.15347 -1.15099 0.96108 3.02929 3.08330 -1.08782 0.98039 0.94020 -1.15559 3.05542 -1.17526 3.01213 0.93996 3.07682 0.98103 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-0.00032 0.00036 0.00030 0.00008 0.00026 0.00020 -0.00019 -0.00024 -0.00027 -0.00057 0.00020 -0.00010 -0.00105 -0.00160 0.00002 -0.00054 0.00364 0.00358 0.00264 0.00258 -0.00017 -0.00022 0.00001 -0.00035 -0.00040 -0.00018 -0.00041 -0.00046 -0.00023 0.00024 0.00041 0.00025 0.00030 0.00047 0.00031 0.00041 0.00058 0.00042 -0.00321 -0.00268 -0.00340 -0.00287 -0.00331 -0.00278 -0.00028 -0.00023 -0.00037 -0.00033 -0.00028 -0.00023 0.00025 0.00026 0.00028 0.00015 0.00016 0.00018 0.00005 0.00006 0.00008 -0.00018 -0.00024 -0.00012 -0.00010 -0.00016 -0.00004 -0.00002 -0.00008 0.00004 -0.00009 -0.00005 -0.00010 -0.00019 -0.00015 -0.00020 -0.00008 -0.00003 -0.00009 -0.00012 -0.00023 -0.00023 -0.00009 -0.00020 -0.00020 -0.00007 -0.00017 -0.00017 -0.00154 -0.00135 -0.00192 -0.00174 0.00004 0.00011 0.00034 0.00041 -0.00004 -0.00028 -0.00033 -0.00057 0.00006 0.00012 -0.00013 -0.00007 0.00000 0.00031 0.00017 0.00049 -0.00005 -0.00018 -0.00012 -0.00024 -0.00011 0.00004 -0.00018 -0.00003 0.00008 0.00008 0.00032 0.00031 -0.00009 -0.00004 -0.00040 -0.00036 0.00021 0.00020 0.00033 0.00033 -0.00011 -0.00010 -0.00015 -0.00015 -0.00014 -0.00008 -0.00029 -0.00023 0.00015 0.00009 0.00016 0.00010 2.38408 2.40127 2.44398 2.80848 2.81153 2.62021 2.80728 2.65958 2.69839 2.62175 2.67685 1.96895 2.93417 2.93405 2.90095 2.08880 2.08576 2.09152 2.89789 2.09149 2.08042 2.92033 2.92251 2.09754 2.08970 2.92906 2.09335 2.09163 2.91859 2.09074 2.09182 2.09704 2.07696 2.07969 2.09669 2.84211 2.69163 2.68997 2.71966 2.68244 2.68648 2.66412 2.06208 2.66585 2.06714 2.66135 2.06978 2.66130 2.06245 2.67373 2.06854 2.07029 2.67262 2.07098 2.66938 2.07094 2.06968 1.99021 2.19601 2.06876 1.95501 2.11124 2.21317 2.24297 2.08242 1.95468 1.80196 1.94929 1.91031 1.96390 1.90278 1.93102 1.82412 1.92700 1.93638 1.95059 1.91816 1.90680 1.82826 1.93764 1.99022 1.88864 1.92855 1.88813 1.92421 1.90960 1.92536 1.90877 1.93019 1.86466 1.95066 1.91385 1.93370 1.89840 1.89276 1.87243 1.93038 1.93331 1.92063 1.90298 1.90232 1.87304 1.93216 1.89929 1.91358 1.91374 1.91629 1.88815 1.94892 1.87899 1.87617 1.94041 1.91356 1.90404 2.21413 2.18729 1.88143 2.18006 2.11507 1.98786 2.09608 2.09502 2.09185 2.12036 2.08443 2.07839 2.09672 2.11368 2.07035 2.06035 2.13570 2.08682 2.09037 2.08289 2.10986 2.10073 2.10571 2.07661 2.11947 2.07573 2.08755 2.09604 2.07016 2.11687 2.08075 2.09744 2.10498 2.10806 2.07917 2.09564 2.11514 2.07435 2.09370 2.10502 2.08102 2.09713 2.07670 2.10404 2.10244 -0.95449 1.14988 -3.07131 1.92868 -2.25014 -0.18814 0.97308 3.10766 -1.12641 -1.93041 0.20417 2.25329 -2.71197 0.45299 0.16072 -2.95750 -0.29088 -2.39098 1.77559 2.93771 0.83762 -1.27900 -3.12179 -0.00718 -0.07339 3.04122 -3.02966 0.10810 0.21271 -2.93270 -0.05131 3.06952 -3.10077 0.02005 2.97375 -0.19491 -0.25447 2.86006 0.45623 2.54048 -1.62261 2.57049 -1.62844 0.49165 -1.56819 0.51606 2.63615 -0.46174 1.57289 -2.57224 -2.56607 -0.53144 1.60662 1.56804 -2.68052 -0.54246 -0.75329 2.40821 1.26403 -1.85766 -2.88595 0.27555 -2.86545 0.30260 1.34961 -1.76553 -0.71467 2.45338 -0.95113 1.15545 -3.06417 1.14872 -3.02789 -0.96432 -3.08799 -0.98141 1.08215 0.94925 3.06127 -1.15359 -1.15110 0.96092 3.02925 3.08327 -1.08790 0.98043 0.94011 -1.15564 3.05533 -1.17545 3.01199 0.93977 3.07674 0.98099 -1.09123 -0.95499 -3.05394 1.12243 -3.08491 1.09933 -1.00748 1.15874 -0.94020 -3.04702 0.57087 -2.49490 -2.59408 0.62333 3.13182 -0.02246 -0.00596 3.12294 -3.13024 0.02902 0.00762 -3.11631 -0.06009 3.10778 3.00755 -0.10776 3.13441 0.02465 0.06752 -3.04225 -3.04337 0.08237 0.07077 -3.08668 -0.00056 3.14138 -3.12926 0.01269 -0.00277 -3.13871 3.12145 -0.01449 0.01105 -3.12945 3.12061 -0.01990 0.00906 3.12370 -3.11625 -0.00160 -0.05040 3.11840 3.09010 -0.02429 0.00545 -3.14037 -3.13650 0.00087 -0.00377 -3.14114 3.13212 -0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.007857 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.306771e-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 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 15 16 17 13 14 17 8 15 18 16 20 45 8 9 16 30 31 32 15 33 34 11 12 35 36 13 37 38 14 39 40 41 42 43 44 19 21 22 20 23 24 27 46 28 47 25 48 26 49 26 50 51 29 52 29 53 54 1.2616 1.2707 1.2933 1.4861 1.4878 1.3865 1.4855 1.4073 1.4279 1.3874 1.4165 1.0419 1.5525 1.5527 1.535 1.1054 1.1038 1.1068 1.5336 1.1068 1.1009 1.5453 1.5465 1.11 1.1058 1.55 1.1078 1.1068 1.5445 1.1064 1.107 1.1097 1.0991 1.1005 1.1095 1.504 1.4243 1.4235 1.4391 1.4194 1.4216 1.4098 1.0912 1.4107 1.0939 1.4083 1.0953 1.4083 1.0914 1.4149 1.0946 1.0955 1.4143 1.0959 1.4126 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 A99 A100 A101 A102 13 13 14 8 8 15 16 16 20 8 8 8 9 9 16 5 5 5 7 7 31 7 7 7 15 15 33 11 11 11 12 12 35 10 10 10 13 13 37 10 10 10 14 14 39 4 4 4 11 11 41 4 4 4 12 12 43 1 1 5 2 2 6 3 3 4 5 5 21 17 17 20 6 6 19 18 18 27 18 18 28 19 19 25 20 20 26 23 23 26 24 24 25 21 21 29 22 22 29 27 27 28 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 17 17 15 18 18 20 45 45 9 16 30 16 30 30 7 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 5 9 9 6 7 7 4 19 19 21 22 22 20 23 23 19 24 24 27 46 46 28 47 47 25 48 48 26 49 49 26 50 50 25 51 51 29 52 52 29 53 53 28 54 54 114.0407 125.8291 118.5361 112.0147 120.9753 126.7966 128.5087 119.3148 112.0017 103.2522 111.6823 109.446 112.5302 109.0085 110.6475 104.5121 110.4142 110.9506 111.7567 109.9159 109.2362 104.7371 111.0215 114.0353 108.2085 110.5047 108.185 110.2432 109.4159 110.3139 109.3698 110.5865 106.8409 111.7623 109.6503 110.7915 108.774 108.4504 107.2846 110.6062 110.7695 110.0373 109.0335 108.9996 107.3159 110.7016 108.8259 109.6435 109.6476 109.7921 108.1832 111.6619 107.6549 107.5022 111.1777 109.6403 109.0924 126.8533 125.3273 107.8 124.9088 121.206 113.875 120.0931 120.033 119.8607 121.4773 119.438 119.0844 120.1256 121.113 118.6232 118.0442 122.367 119.5709 119.7684 119.339 120.8885 120.3624 120.6507 118.9792 121.4334 118.9345 119.6076 120.0911 118.6133 121.2893 119.2217 120.1723 120.6061 120.7811 119.1316 120.0693 121.1889 118.8509 119.9602 120.6076 119.2328 120.1587 118.9863 120.552 120.4612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 15 15 15 18 18 18 8 8 18 18 8 8 15 15 20 20 45 45 16 16 45 45 9 9 9 16 16 16 30 30 30 8 8 8 16 16 16 30 30 30 8 8 9 9 30 30 7 7 33 33 34 34 12 12 12 35 35 35 36 36 36 11 11 11 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 3 3 4 4 5 5 22 22 5 5 21 21 17 17 23 23 17 17 20 20 6 6 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49 49 23 23 50 50 21 21 52 52 22 22 53 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 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 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 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 8 8 8 8 8 8 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 11 41 42 11 41 42 12 43 44 12 43 44 3 19 3 19 7 31 32 7 31 32 1 9 1 9 21 22 21 22 2 7 2 7 19 24 19 24 5 31 32 5 31 32 5 31 32 15 33 34 15 33 34 15 33 34 2 6 2 6 2 6 1 5 1 5 1 5 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 4 41 42 4 41 42 4 41 42 4 43 44 4 43 44 4 43 44 20 23 20 23 27 46 27 46 28 47 28 47 6 24 6 24 25 48 25 48 26 49 26 49 29 52 29 52 29 53 29 53 26 50 26 50 25 51 25 51 24 51 24 51 28 54 28 54 27 54 27 -54.6808 65.8896 -175.9619 110.6135 -128.8161 -10.6675 55.7385 178.0375 -64.5569 -110.7125 11.5865 128.9921 -155.474 25.8429 9.2249 -169.4582 -16.6646 -136.9877 101.7521 168.2978 47.9747 -73.2856 -178.88 -0.4229 -4.1942 174.2629 -173.5714 6.2266 12.1762 -168.0258 -2.8797 175.9624 -177.6622 1.1799 170.1743 -11.3724 -14.7316 163.7217 26.1495 145.5714 -92.9693 147.2984 -93.2797 28.1796 -89.8275 29.5944 151.0537 -26.4695 90.0963 -147.3928 -147.042 -30.4762 92.0347 89.8186 -153.6157 -31.1048 -42.9765 138.1337 72.6187 -106.2711 -165.1632 15.947 -164.1623 17.3509 77.3482 -101.1385 -40.9316 140.5816 -54.5101 66.1877 -175.5801 65.8079 -173.4943 -55.2621 -176.9316 -56.2339 61.9983 54.3988 175.4114 -66.089 -65.947 55.0656 173.5653 176.6598 -62.3276 56.1721 53.8697 -66.2105 175.0629 -67.3373 172.5825 53.856 176.2888 56.2086 -62.518 -54.7101 -174.9646 64.3239 -176.7473 62.9982 -57.7133 66.3949 -53.8596 -174.5712 32.7964 -142.87 -148.5197 35.8139 179.4378 -1.2934 -0.3608 178.908 -179.3471 1.6787 0.4557 -178.5185 -3.446 178.0561 172.3274 -6.1706 179.5888 1.3942 3.8588 -174.3357 -174.3692 4.7294 4.0612 -176.8401 -0.0258 179.9856 -179.283 0.7284 -0.1634 -179.8393 178.8278 -0.848 0.6383 -179.3022 178.8209 -1.1196 0.5072 178.9634 -178.5669 -0.1107 -2.8815 178.6767 177.0587 -1.3831 0.3199 -179.9255 -179.6916 0.063 -0.2244 -179.9792 179.4485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00740 0.01240 -0.00352 -0.01150 0.02551 0.03266 -0.00009 -0.00117 0.00724 -0.02181 0.02181 0.00672 -0.03394 0.01527 0.01409 -0.01261 0.02362 0.02360 -0.02415 -0.00505 0.00671 -0.02618 -0.01036 0.02402 -0.01686 -0.00288 0.00336 0.01084 -0.02625 0.03368 0.06004 0.00050 0.01633 -0.06040 -0.07008 -0.01403 0.01677 -0.06284 -0.06069 -0.07894 0.03674 0.03223 0.00171 -0.01501 -0.00386 -0.01195 0.03002 0.00697 0.01479 -0.01257 0.01001 0.00765 -0.01388 -0.03030 0.00085 0.01598 -0.03809 0.03948 0.01274 0.01979 0.00102 -0.02155 -0.01247 -0.00425 -0.01663 0.05330 0.02176 -0.03687 0.06320 0.09445 0.03707 -0.05054 0.05523 0.01046 0.00416 0.03423 -0.04663 -0.01189 -0.00785 -0.01694 0.00299 -0.01732 0.00653 0.00917 0.02564 0.01605 -0.00865 0.03112 0.01021 0.01078 -0.03202 -0.00295 0.02866 -0.00469 -0.00880 0.03669 -0.00736 0.03174 -0.00933 0.01731 -0.00092 0.01914 -0.02150 -0.01482 0.00860 0.02768 -0.05871 0.04788 -0.01629 0.00312 -0.15479 -0.03066 0.00188 -0.00957 -0.05968 0.01782 0.02657 0.01818 0.02519 -0.00566 0.00176 0.02502 0.01844 0.02765 -0.01590 0.02491 -0.00909 -0.03496 0.00008 0.01123 0.01273 -0.02665 -0.03818 0.02261 -0.01177 0.00938 0.03746 0.02541 0.10186 0.08011 -0.05004 -0.11839 0.01080 0.00532 -0.01162 0.02692 -0.04156 -0.01170 -0.05215 0.01412 -0.01616 -0.03347 -0.04857 0.06123 -0.01786 -0.01867 -0.06369 -0.05147 -0.07538 -0.11215 -0.17733 -0.27567 -0.33629 0.69471 -0.73667 0.04921 -0.35136 -0.06343 -0.04276 -0.25340 0.05272 0.01059 -0.07177 0.14310 0.12045 0.03059 -0.32977 0.08986 -0.58184 0.10778 0.20407 -0.00923 0.04863 0.14595 -0.18963 0.10566 0.57893 0.16750 0.09794 -0.01917 0.06785 -0.02404 0.02033 -0.00622 -0.00083 0.00085 0.00065 0.00014 0.01042 0.00442 0.00662 -0.00022 0.00290 -0.00168 -0.00061 -0.00054 0.00458 0.00088 0.00027 0.00120 -0.00081 -0.00076 0.00058 0.00280 0.01317 -0.00041 0.00018 0.00032 -0.00030 0.00012 -0.00037 -0.00002 -0.00002 -0.00013 -0.00003 0.00069 -0.00005 -0.00003 -0.00008 0.00034 0.00002 0.00060 -0.00160 -0.00014 0.00033 0.00018 0.00009 0.00004 -0.00002 0.00001 0.00032 0.00000 0.00000 -0.00004 0.00024 0.00222 0.00206 -0.00009 0.00172 -0.00072 -0.00018 -0.00022 0.00734 -0.01008 0.00203 -0.00063 -0.00058 -0.00063 -0.00005 -0.00007 -0.00047 0.00153 0.00318 0.00203 -0.00815 0.00060 -0.00044 -0.00680 0.00091 -0.00765 -0.00518 -0.00196 0.00355 0.00022 -0.00174 -0.00258 -0.01053 -0.00428 -0.00341 0.02283 -0.03346 0.08161 0.00418 -0.00701 0.01550 0.01054 0.01392 -0.01454 0.00309 0.01625 -0.00873 -0.02809 -0.02993 0.02830 -0.02830 0.04263 0.01773 -0.01972 -0.03593 0.02869 0.03328 -0.01617 -0.00100 0.01736 -0.02692 -0.00540 -0.01707 0.03915 0.09641 0.14417 -0.01927 0.02931 -0.02248 0.00553 0.00363 -0.00378 0.00435 -0.00072 -0.00094 -0.00011 0.00256 0.01456 0.02555 0.00090 0.00288 -0.00199 0.00151 0.00615 0.00467 -0.00383 0.00305 -0.01304 -0.04944 0.00068 0.22646 0.08429 -0.09822 0.02415 -0.02769 -0.27323 0.14641 0.07753 -0.00023 -0.07442 0.19802 0.58517 -0.12599 0.09583 0.08159 -0.30465 0.35272 0.02395 -0.37104 0.07579 -0.03910 -0.10414 0.26554 0.19872 -0.34398 -0.05570 0.14524 -0.10490 0.14346 -0.01108 -0.33247 0.08002 0.02129 0.06028 -0.13127 0.29048 0.59643 -0.25420 0.00330 -0.42784 -0.34363 -0.03825 0.02244 -0.32213 -0.23556 -0.58992 0.23044 0.25510 -0.15030 -0.00131 -0.03193 -0.11748 0.16524 0.21689 0.26944 -0.36394 0.15561 0.25629 -0.82796 -0.76587 0.16692 -0.13049 -0.43645 0.40321 0.05564 0.33054 -0.14801 0.29271 -0.63709 -0.46039 -0.59712 0.96829 0.26902 0.16325 -0.28441 1.67092 1.08190 -0.28747 0.88134 -0.06196 0.11411 0.47758 -0.80942 -0.43536 0.12921 -0.08105 0.41113 -0.06741 0.14805 -0.05225 -0.18765 0.20698 -0.53742 0.48823 -0.29155 0.28574 -0.57228 -0.36673 0.27311 -0.19033 -0.19966 0.22028 -0.10593 0.41618 -0.20457 0.04104 0.13783 0.27021 -0.47733 0.00222 -0.34725 -0.23849 -0.61621 -0.16017 -0.24775 -0.77503 -2.99895 -0.98615 1.09238 -0.61957 0.80199 0.57280 0.33672 0.28001 0.32152 0.05943 -0.21370 0.27829 0.07086 0.17181 0.00981 0.15133 0.11272 -0.56913 -0.12241 0.23137 -0.07817 -0.43518 -0.64900 -0.11474 -0.08718 -0.00766 0.29217 0.21678 -0.33762 -0.53135 0.25447 0.49611 0.32439 0.03094 -0.30630 0.03693 0.32164 0.43632 -0.09367 -0.39474 0.59568 0.31307 0.70684 -0.40536 -0.03041 0.27233 0.13678 -0.04739 0.54452 0.29387 0.43304 0.52731 0.56285 -1.97569 2.17065 0.12189 1.14100 -0.03078 -0.00008 1.11768 -0.11821 0.14874 0.42642 -0.77621 -0.69662 -0.36048 1.10092 -0.25537 2.17094 -0.34036 -0.57957 0.19997 -0.16261 -0.46082 0.62758 0.00718 -1.94121 -0.77784 -0.08361 0.06044 -0.02111 0.08065 -0.05437 0.01440 -0.01785 -0.00893 -0.00203 0.00007 -0.12500 -0.06217 -0.08208 0.00897 -0.05536 0.01992 -0.00261 0.00491 0.01708 0.01482 -0.00507 -0.00761 0.01079 -0.00150 -0.00801 -0.01211 -0.04638 0.00464 0.00091 -0.04282 0.00026 0.00940 0.00203 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.1597 4.0992 0.3731 4.6483 -178.1723 -165.3865 -174.2157 11.5710 -11.9314 9.8004 -5.5808 7.2050 -1.6242 11.5710 -11.9314 9.8004 -86.8033 6.6817 -19.2332 -21.8029 37.0912 65.0111 21.9528 -29.8879 -30.3598 7.2983 -10230.9043 -4340.3210 -973.0012 125.3604 -54.5590 -149.4061 63.8700 -22.0582 65.1489 -2531.5223 -2001.6602 -892.0500 27.9697 -76.2478 -92.9159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.26439999999974 AuxInfo=1/0/N:29,10,27,28,25,26,11,12,21,22,23,24,13,14,9,8,7,18,19,20,15,16,17,6,4,5,1,2,3/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1/rA:54O1O1O1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;;s10;s10;s4s11;s4s12;s1s5s9;s2s6s7;s3s4;s5;s17;s6s19;s18;s18;s19;s20;s23;s24s25;s21;s22;s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2644231 0.0672245 0.0598597 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= 329 329 329 329 329 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 19153 LenP2D= 57330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.66D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 315 315 315 315 315 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1279.16819882478 -1278.96244982679 0.205748997984 -1279.54664543085 -0.584195604054 -1279.62613683743 -0.079491406581 -1279.73476964568 -0.108632808256 -1279.74129974715 -0.006530101464 -1279.74386176297 -0.002562015819 -1279.74406175640 -0.000199993432 -1279.74409310908 -0.000031352679 -1279.74410046726 -0.000007358178 -1279.74411479460 -0.000014327345 -1279.74411018154 0.000004613064 -1279.74411603754 -0.000005856006 -1279.74411617831 -0.000000140764 -1279.74411618519 -0.000000006884 -1279.74411618546 -0.000000000271 -1279.74411618546 0.000000000007 -1279.74411618547 -0.000000000016 -1279.74411619 18 1.274432788618e+03 -8.572867885673e+03 3.222644245748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 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. -8.49702404e-01 1.61274879e+00 1.46800801e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062790440 -0.031999411 0.027983994 -0.007183093 -0.046652966 0.054449408 0.009167404 -0.004484081 -0.073650404 0.007138298 -0.007126220 0.001818498 -0.013317183 0.001832167 -0.006780160 -0.000658737 -0.000871198 0.000896964 0.001188165 -0.007748275 -0.007414984 0.008340926 0.010397483 0.001702199 -0.003934961 -0.012489666 0.001905314 0.010234863 0.000996547 0.003183733 0.002015514 -0.002338368 0.005569615 0.003354724 0.002443443 -0.003654097 -0.010995541 0.000408762 0.006414883 -0.010623486 0.005250864 -0.007672565 -0.051690957 0.031491668 -0.025494690 -0.002150892 0.046850553 -0.054586196 -0.004507420 0.014200261 0.060129769 -0.009424990 -0.016330126 -0.000909781 0.002428871 0.001512498 0.000789169 0.011483547 -0.001095191 -0.007488601 0.005318532 -0.011760432 0.006978130 -0.003193331 -0.000531747 -0.002146506 -0.003579511 0.008422141 -0.000376566 0.006202209 -0.012744002 -0.000034611 -0.011063024 0.000120508 0.004099657 -0.006457913 -0.006404343 0.006045116 0.008134650 0.001286459 0.004392989 -0.002959998 0.008935126 -0.004695518 0.007922560 0.007710082 0.002168917 -0.000602343 0.003318542 0.007136182 -0.000191975 -0.000994005 0.002861121 0.007081949 -0.007199446 -0.008896531 0.000911372 0.005976351 -0.004723268 0.002290277 0.002549153 0.001016795 -0.002187392 0.001030943 0.000678772 -0.001898221 0.000462291 -0.000010696 -0.005786844 0.005121339 0.003398815 -0.001107768 0.000529288 0.000789780 -0.000955542 0.001125006 -0.000350094 -0.002102330 -0.001603238 -0.000253187 0.002804276 -0.002079560 -0.000991045 0.002007707 0.004460129 -0.004983135 0.000431632 -0.003044810 0.008613072 0.001963539 -0.002300843 0.000450087 0.001735536 -0.001312213 0.003383031 -0.002287463 0.002839404 -0.002323919 -0.003853601 0.000076568 -0.002248897 -0.000376075 0.002547745 0.000094242 -0.001412729 0.002925928 -0.000924272 -0.004159244 0.000802110 0.001595339 -0.001113485 -0.002227780 0.001229285 0.002654931 -0.000733913 0.001993224 -0.001101280 0.003792670 -0.001797601 0.003275407 0.004655803 0.000639225 0.073650404 0.014389814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.77895375382 -1279.77897349669 -0.000019742868 -1279.77897312806 0.000000368629 -1279.77897361627 -0.000000488213 -1279.77897365707 -0.000000040796 -1279.77897366606 -0.000000008994 -1279.77897366666 -0.000000000603 -1279.77897366674 -0.000000000078 -1279.77897366678 -0.000000000042 -1279.77897367 9 1.273449835250e+03 -8.131902223510e+03 3.003117153624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750166 -18.745694 -18.736757 -14.048967 -14.044732 -14.038706 -10.018722 -10.012343 -10.000572 -9.970271 -9.951929 -9.948628 -9.944305 -9.940142 -9.937273 -9.933029 -9.926612 -9.921581 -9.918194 -9.915083 -9.913158 -9.911719 -9.911185 -9.909932 -9.903535 -9.903224 -9.899760 -9.897813 -9.892832 -0.962663 -0.956620 -0.950035 -0.877359 -0.873997 -0.864855 -0.788516 -0.774925 -0.742047 -0.739524 -0.712423 -0.700161 -0.692880 -0.674332 -0.665459 -0.656767 -0.638539 -0.608041 -0.591894 -0.580977 -0.568186 -0.565548 -0.546644 -0.534012 -0.520485 -0.510747 -0.499453 -0.485264 -0.475735 -0.470628 -0.458236 -0.439878 -0.436340 -0.431472 -0.424898 -0.418157 -0.416128 -0.412814 -0.404688 -0.396715 -0.393824 -0.393129 -0.385562 -0.383520 -0.382284 -0.377120 -0.369700 -0.368745 -0.366875 -0.362338 -0.354729 -0.353249 -0.343470 -0.336859 -0.334162 -0.329318 -0.323241 -0.322161 -0.317529 -0.311381 -0.307447 -0.300017 -0.299012 -0.297487 -0.297303 -0.276452 -0.256416 -0.245181 -0.227832 -0.221052 -0.217530 -0.214215 -0.208047 -0.199806 -0.188266 -0.086843 -0.061940 -0.046769 -0.032075 -0.018838 -0.009421 0.001906 0.064843 0.068976 0.073377 0.078009 0.079245 0.088201 0.088732 0.092706 0.096407 0.098794 0.101790 0.106150 0.110048 0.117489 0.123598 0.126941 0.134229 0.135797 0.140034 0.144419 0.146009 0.147346 0.148822 0.152717 0.155551 0.156713 0.162094 0.167387 0.174291 0.177167 0.180901 0.183677 0.187163 0.189240 0.191152 0.199656 0.201063 0.204132 0.207279 0.210296 0.216603 0.219248 0.227124 0.227464 0.230681 0.242863 0.246557 0.251304 0.259794 0.260374 0.264049 0.268167 0.271622 0.276198 0.281038 0.282737 0.285310 0.293012 0.298424 0.301739 0.303854 0.308808 0.309282 0.313017 0.317504 0.324696 0.328365 0.332469 0.341740 0.342927 0.347836 0.353662 0.358218 0.362446 0.363584 0.365890 0.368064 0.371263 0.377616 0.381065 0.386176 0.389931 0.393322 0.399008 0.401935 0.405875 0.410045 0.410991 0.411705 0.422164 0.428260 0.429838 0.432449 0.434547 0.442650 0.444812 0.445668 0.453423 0.454463 0.463362 0.468987 0.473448 0.482234 0.489575 0.493825 0.495923 0.503385 0.510159 0.515671 0.524418 0.538950 0.543594 0.553343 0.563975 0.569912 0.578609 0.598207 0.607909 0.609467 0.613911 0.628097 0.640461 0.643265 0.650326 0.661657 0.665054 0.679310 0.690386 0.701989 0.712419 0.719205 0.732305 0.750411 0.764723 0.776934 0.782518 0.798133 0.805010 0.815635 0.832283 0.848818 0.858493 0.868736 0.889102 0.895231 0.903365 0.906503 0.914792 0.916837 0.928766 0.945025 0.946778 0.956955 0.963656 0.966520 0.983443 0.989987 0.992502 0.999856 1.004911 1.012929 1.018562 1.025643 1.034270 1.043094 1.056861 1.074979 1.083035 1.089032 1.090638 1.104555 1.114281 1.132851 1.137071 1.149145 1.156124 1.172863 1.178860 1.192518 1.221446 1.236250 1.246789 1.265048 1.280183 1.306126 1.309250 1.318580 1.347674 1.355863 1.391946 1.417590 1.430040 1.459605 1.485847 1.494765 1.514538 1.526961 1.691150 1.715003 1.738001 22.290371 22.301665 22.414243 22.462224 22.482807 22.515707 22.555919 22.563821 22.565210 22.569946 22.572382 22.584552 22.594235 22.626474 22.641268 22.647705 22.648439 22.661835 22.676405 22.692214 22.693673 22.771518 22.780004 31.495883 31.522419 31.528641 41.548536 41.563001 41.566646 29.117729 29.117175 29.117154 22.046423 22.045120 22.043351 15.956842 15.957042 15.957225 15.955746 15.958136 15.957035 15.957302 15.957935 15.953238 15.955900 15.954273 15.955544 15.955529 15.957740 15.955016 15.953830 15.958463 15.957780 15.955161 15.955168 15.955785 15.956097 15.954349 2.351841 2.453783 2.437056 2.075766 1.991129 2.153597 1.569028 1.492953 1.478191 1.558229 1.489207 1.614442 1.657534 1.603512 1.702018 1.613634 1.655128 1.646773 1.457387 1.481128 1.604145 1.497225 1.432054 1.528104 1.574063 1.281324 1.399414 1.228841 1.178319 1.504907 1.377405 1.313249 1.230904 1.216723 1.295389 1.327016 1.352025 1.341459 1.402325 1.369993 1.357134 1.314899 1.368145 1.304812 1.227044 1.400531 1.721689 1.292220 1.465800 1.373491 1.969871 1.447968 1.941256 1.460768 1.516788 1.222983 1.310699 1.182054 1.361351 1.426271 1.302260 1.283766 1.458519 1.382008 1.359742 1.625113 1.519165 1.510849 2.000927 1.145029 2.082659 2.286455 1.733517 2.317787 1.636038 1.759191 1.698311 1.759040 1.374336 1.967586 1.878598 1.908346 1.376239 1.348591 1.443833 1.354838 1.244620 1.122572 1.342962 1.366567 1.399250 1.472854 1.439667 1.246099 1.727838 1.272831 1.183477 1.056000 1.431806 1.262377 1.390902 1.585882 1.282677 1.608906 1.378829 1.523314 1.650466 1.647262 1.432788 1.477119 1.663945 1.405485 1.279437 1.546357 1.339855 1.425187 1.551472 1.477537 1.295508 1.525940 1.548523 1.621976 1.286967 1.427371 1.537944 1.352144 1.510788 1.520979 1.516826 1.521775 1.294916 1.527025 1.292670 1.565552 1.406530 1.671455 1.694843 1.469528 1.839698 1.436710 1.611859 1.524310 1.461754 1.785029 1.477334 1.830291 1.518896 1.536804 1.696675 1.806460 1.931332 1.542079 1.783938 1.711904 1.718666 1.710886 1.848587 1.738100 1.522663 1.604354 1.850663 1.974499 2.022753 1.813920 1.852631 2.086887 2.069545 2.036517 1.973224 1.890119 2.223015 2.345926 2.046862 2.053744 2.193279 2.249373 1.815322 2.034841 2.244168 2.085303 2.391715 2.040651 1.804721 2.116475 1.916906 2.346236 1.959846 2.018282 2.316083 2.563750 2.535211 2.324645 2.109301 2.563088 1.964137 2.139488 2.211856 2.139425 2.171356 2.590018 2.192680 2.539527 3.316242 2.022316 2.032290 2.225807 2.090378 2.063639 2.264512 2.215015 2.458897 2.473712 2.574188 2.334015 2.401711 2.467777 2.333762 2.422019 2.552637 2.549730 2.464732 2.861460 2.784901 2.638569 2.605875 2.719342 2.867301 2.924390 2.869872 2.884743 2.903652 2.925425 2.907749 2.991974 2.915141 2.875806 2.897222 2.874485 2.940835 2.877619 2.991678 2.992177 2.940939 3.000805 2.953459 3.023970 2.958448 2.721921 2.882464 2.769457 2.643234 2.717170 2.798973 2.709991 2.722132 2.678886 2.646479 2.584882 2.772126 2.850767 2.841879 2.669713 2.943611 2.732343 2.747338 2.818554 2.863123 2.809861 2.976189 2.738960 2.916869 2.884235 3.345785 3.308664 3.088733 3.523299 3.209536 3.593541 3.664040 5.185591 5.068268 5.105442 57.409945 57.409772 57.406358 57.415190 57.404644 57.406885 57.411419 57.406459 57.407667 57.403461 57.403810 57.397795 57.403044 57.400238 57.391797 57.377799 57.381655 57.394782 57.379900 57.400025 57.395604 57.382921 57.381553 80.072583 80.072391 80.071895 105.844663 105.843588 105.843832 1.273449835250D+03 PT22990.700S 2017-11-30T05:16:21.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13241 0.85927 0.97010 0.83393 1.10249 1.28353 1.03705 0.24643 0.39951 0.34067 1.13242 0.85925 0.97143 0.83722 1.29586 1.06827 1.05443 0.41388 0.29716 0.26720 1.13242 0.85926 0.96635 0.85451 1.10342 1.24247 1.06921 0.38816 0.42420 0.20328 1.15931 0.83096 0.82939 0.70896 1.10389 0.99104 0.95099 0.37198 0.10897 0.04613 1.15921 0.83098 0.82051 0.73246 0.96666 0.97148 1.13640 0.13965 0.10712 0.39984 1.15914 0.83109 0.81783 0.77294 0.98423 1.08571 1.04752 0.17565 0.33716 0.29032 1.17424 0.81399 0.71637 0.64064 0.87437 0.85945 0.91882 0.06501 0.02444 0.19632 1.17432 0.81410 0.72769 0.68643 0.78498 0.90765 0.93498 0.09187 0.10446 0.18268 1.17419 0.81414 0.71937 0.68371 0.86229 0.90749 0.93550 0.08108 0.16551 0.23685 1.17426 0.81423 0.72058 0.63310 0.91834 0.88706 0.86538 0.20270 0.13084 0.07130 1.17427 0.81417 0.72333 0.62824 0.85454 0.88967 0.92210 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0.93237 0.78312 0.89307 0.13332 0.21900 0.01659 0.51675 0.21396 0.51513 0.25030 0.50836 0.20680 0.50464 0.22289 0.50939 0.22989 0.51274 0.29486 0.51459 0.25778 0.51197 0.27746 0.51258 0.27756 0.51282 0.27789 0.51193 0.26704 0.51318 0.27634 0.51496 0.22317 0.50809 0.22603 0.51331 0.27410 0.46411 0.15744 0.50601 0.18925 0.51889 0.23533 0.51705 0.22481 0.50487 0.18341 0.51541 0.25031 0.51501 0.25043 0.51593 0.25832 0.51642 0.26040 0.51596 0.25673 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.243886 -0.253327 -0.355750 -0.124492 -0.227720 -0.470594 -0.288527 -0.436022 -0.559689 -0.402604 -0.380784 -0.382869 -0.407819 -0.392618 0.158582 0.159314 0.190134 0.436137 0.063979 0.302292 -0.350165 -0.357859 -0.307516 -0.343442 -0.275104 -0.224227 -0.225011 -0.238302 -0.249516 0.269292 0.234571 0.284847 0.272472 0.260722 0.192399 0.227639 0.210573 0.209860 0.209285 0.221031 0.210476 0.261863 0.265874 0.212587 0.378446 0.304744 0.245784 0.258143 0.311719 0.234279 0.234553 0.225752 0.223187 0.227304 0.00000 -2.52038427e+00 2.56774642e+00 1.23740608e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4062 6.5266 3.1452 9.6709 -152.6505 -165.7662 -178.3131 -0.1589 5.6566 -2.5859 12.9261 -0.1896 -12.7365 -0.1589 5.6566 -2.5859 -218.3912 100.2970 8.7096 -161.9358 88.1488 77.0957 -57.8270 29.5739 8.8282 -4.7298 -15558.8124 -5336.5946 -1610.1869 2253.7463 499.5015 2256.6620 -100.9009 590.5130 -76.6003 -3830.5365 -3121.5657 -1214.6532 -100.9359 173.9267 878.4628 0 -1279.7789737 6.017E-9 2.438E-5 9.6102248,-0.1409619,-9.4692629,-0.1181092,4.2055788,-1.9225446 C01 [X(C23H25N3O3)] -2.5203843 2.5677464 1.2374061 @ -0.000036591 -0.000020449 -0.000031642 0.000006391 -0.000072932 0.000029233 0.000014955 -0.000029566 0.000001249 -0.000087337 0.000050420 -0.000002620 -0.000022025 0.000021358 0.000012247 -0.000000180 -0.000057567 0.000013789 0.000055774 -0.000005172 -0.000010262 0.000065704 -0.000033609 0.000054515 0.000005341 -0.000018716 -0.000007443 0.000025736 0.000010614 0.000013634 -0.000012037 -0.000023450 -0.000014215 -0.000003882 -0.000003701 -0.000008757 0.000015994 0.000030354 0.000026802 0.000026775 0.000015594 0.000003420 0.000003360 -0.000019108 -0.000008866 -0.000084827 0.000137646 -0.000050407 0.000063818 -0.000088132 -0.000010654 -0.000005861 -0.000017733 0.000010055 -0.000004572 0.000052360 -0.000016639 -0.000020831 -0.000013693 0.000004922 0.000022409 -0.000000969 -0.000014119 -0.000021563 0.000000237 -0.000004496 -0.000009058 0.000009956 0.000005439 0.000005058 0.000002135 -0.000003168 -0.000003614 -0.000001530 0.000003171 -0.000008188 -0.000005626 -0.000000090 0.000011068 -0.000006445 -0.000000967 -0.000001532 0.000002992 -0.000005179 0.000010039 0.000004521 0.000001149 -0.000013370 -0.000015014 0.000007706 -0.000003827 0.000001201 -0.000010304 0.000006393 0.000009320 -0.000025424 0.000008904 0.000007111 0.000005974 0.000007042 0.000009843 -0.000005553 -0.000007853 0.000008820 -0.000006538 -0.000015288 -0.000004799 0.000002466 -0.000011450 0.000006098 -0.000001021 -0.000002315 -0.000004143 0.000006800 0.000003843 -0.000003975 -0.000004331 0.000000126 -0.000002002 -0.000007061 0.000005335 0.000002537 0.000004571 -0.000000247 -0.000004124 -0.000003047 -0.000007778 -0.000002135 0.000001358 -0.000000201 -0.000002483 0.000002941 0.000004711 0.000051197 0.000033848 0.000009460 0.000010831 0.000011517 -0.000011050 0.000009868 -0.000008416 -0.000002306 -0.000003542 -0.000007668 0.000008594 0.000000708 -0.000002898 -0.000001228 0.000001356 0.000000586 0.000003239 0.000002593 0.000007448 0.000002591 0.000003066 -0.000001241 0.000002923 0.000001005 0.000003397 0.000003431 -0.000003128 0.000004790 366.26439999999974 AuxInfo=1/0/N:29,10,27,28,25,26,11,12,21,22,23,24,13,14,9,8,7,18,19,20,15,16,17,6,4,5,1,2,3/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1/rA:54O1O1O1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;;s10;s10;s4s11;s4s12;s1s5s9;s2s6s7;s3s4;s5;s17;s6s19;s18;s18;s19;s20;s23;s24s25;s21;s22;s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000217793 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.26439999999974 0 1 AuxInfo=1/0/N:29,10,27,28,25,26,11,12,21,22,23,24,13,14,9,8,7,18,19,20,15,16,17,6,4,5,1,2,3/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1/rA:54O1O1O1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;;s10;s10;s4s11;s4s12;s1s5s9;s2s6s7;s3s4;s5;s17;s6s19;s18;s18;s19;s20;s23;s24s25;s21;s22;s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1440.inp" -scrdir="/scratch/" chk=000217793-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 000217793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000341 0.000070 0.104455 0.023462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.520367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2575.5562889784 340 796 340 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H25N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.26439999999974 AuxInfo=1/0/N:29,10,27,28,25,26,11,12,21,22,23,24,13,14,9,8,7,18,19,20,15,16,17,6,4,5,1,2,3/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1/rA:54O1O1O1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;;s10;s10;s4s11;s4s12;s1s5s9;s2s6s7;s3s4;s5;s17;s6s19;s18;s18;s19;s20;s23;s24s25;s21;s22;s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2644231 0.0672245 0.0598597 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= 25200 NPrTT= 128955 LenC2= 19153 LenP2D= 57330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.66D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 316 316 316 316 317 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1279.21016901069 -1278.92367011751 0.286498893184 -1279.58052780236 -0.656857684859 -1279.66644440685 -0.085916604484 -1279.76376874020 -0.097324333353 -1279.77554791025 -0.011779170046 -1279.77851490110 -0.002966990856 -1279.77873006410 -0.000215162998 -1279.77877754049 -0.000047476387 -1279.77895323852 -0.000175698035 -1279.77896258298 -0.000009344456 -1279.77895395601 0.000008626964 -1279.77896750666 -0.000013550643 -1279.77896778156 -0.000000274900 -1279.77896778887 -0.000000007316 -1279.77896778953 -0.000000000660 -1279.77896778973 -0.000000000201 -1279.77896778960 0.000000000130 -1279.77896779 18 1.273449724023e+03 -8.131901953430e+03 3.003116972639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 939524096 MDV= 939286575 LenX= 939286575 LenY= 939170534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523212 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= 610000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 7.14D+02 1.21D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.56D+02 2.35D+00. 162 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 6.56D-01 6.07D-02. 162 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 3.22D-04 9.16D-04. 110 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 5.20D-08 1.87D-05. 12 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 5.51D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.90D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 773 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.339 -27.476 262.728 -0.769 2.978 226.544 645.335 -39.285 445.569 -16.201 18.426 464.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8214.600S 2017-11-30T06:09:01.000+01:00 -18.75016 -18.74569 -18.73675 -14.04896 -14.04474 -14.03870 -10.01871 -10.01234 -10.00057 -9.97028 -9.95194 -9.94863 -9.94431 -9.94013 -9.93728 -9.93303 -9.92662 -9.92159 -9.91820 -9.91509 -9.91315 -9.91174 -9.91118 -9.90993 -9.90354 -9.90323 -9.89976 -9.89782 -9.89284 -0.96266 -0.95662 -0.95003 -0.87736 -0.87399 -0.86485 -0.78853 -0.77493 -0.74204 -0.73952 -0.71243 -0.70016 -0.69288 -0.67434 -0.66546 -0.65677 -0.63854 -0.60804 -0.59190 -0.58098 -0.56819 -0.56555 -0.54665 -0.53401 -0.52049 -0.51075 -0.49945 -0.48526 -0.47574 -0.47063 -0.45824 -0.43988 -0.43634 -0.43147 -0.42490 -0.41816 -0.41613 -0.41282 -0.40469 -0.39671 -0.39383 -0.39313 -0.38556 -0.38353 -0.38228 -0.37712 -0.36970 -0.36875 -0.36688 -0.36234 -0.35473 -0.35325 -0.34347 -0.33686 -0.33417 -0.32932 -0.32324 -0.32217 -0.31753 -0.31138 -0.30745 -0.30002 -0.29901 -0.29749 -0.29731 -0.27645 -0.25642 -0.24518 -0.22783 -0.22106 -0.21753 -0.21422 -0.20804 -0.19980 -0.18827 -0.08684 -0.06195 -0.04677 -0.03208 -0.01883 -0.00942 0.00190 0.06483 0.06897 0.07337 0.07799 0.07924 0.08821 0.08873 0.09270 0.09640 0.09879 0.10178 0.10615 0.11004 0.11748 0.12359 0.12694 0.13422 0.13579 0.14003 0.14442 0.14600 0.14735 0.14882 0.15271 0.15555 0.15671 0.16210 0.16738 0.17429 0.17717 0.18090 0.18369 0.18716 0.18924 0.19114 0.19966 0.20109 0.20412 0.20726 0.21029 0.21659 0.21923 0.22712 0.22746 0.23069 0.24285 0.24656 0.25129 0.25976 0.26036 0.26405 0.26815 0.27162 0.27618 0.28102 0.28273 0.28529 0.29298 0.29838 0.30172 0.30384 0.30879 0.30927 0.31300 0.31750 0.32465 0.32831 0.33247 0.34174 0.34294 0.34784 0.35364 0.35822 0.36244 0.36360 0.36589 0.36801 0.37123 0.37758 0.38104 0.38617 0.38994 0.39330 0.39902 0.40192 0.40586 0.41002 0.41097 0.41169 0.42217 0.42825 0.42983 0.43245 0.43456 0.44266 0.44482 0.44566 0.45342 0.45445 0.46335 0.46898 0.47343 0.48223 0.48957 0.49385 0.49593 0.50339 0.51015 0.51566 0.52441 0.53894 0.54359 0.55333 0.56398 0.56991 0.57860 0.59822 0.60790 0.60947 0.61390 0.62809 0.64050 0.64330 0.65032 0.66165 0.66505 0.67930 0.69038 0.70197 0.71244 0.71921 0.73231 0.75041 0.76473 0.77694 0.78254 0.79812 0.80503 0.81564 0.83230 0.84881 0.85854 0.86874 0.88910 0.89523 0.90336 0.90650 0.91478 0.91684 0.92877 0.94503 0.94678 0.95696 0.96367 0.96650 0.98343 0.98999 0.99250 0.99986 1.00494 1.01293 1.01856 1.02564 1.03429 1.04310 1.05685 1.07495 1.08302 1.08902 1.09064 1.10454 1.11428 1.13286 1.13707 1.14914 1.15612 1.17287 1.17886 1.19253 1.22144 1.23628 1.24679 1.26503 1.28019 1.30611 1.30923 1.31859 1.34767 1.35586 1.39195 1.41760 1.43004 1.45960 1.48585 1.49476 1.51454 1.52696 1.69116 1.71503 1.73800 22.29037 22.30166 22.41424 22.46223 22.48281 22.51571 22.55592 22.56382 22.56520 22.56994 22.57238 22.58455 22.59423 22.62648 22.64126 22.64770 22.64844 22.66183 22.67640 22.69221 22.69367 22.77151 22.78000 31.49589 31.52242 31.52863 41.54854 41.56300 41.56665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.243884 -0.253349 -0.355818 -0.124499 -0.227666 -0.470480 -0.288505 -0.436161 -0.559584 -0.402160 -0.381027 -0.383424 -0.408007 -0.392074 0.158546 0.159266 0.190146 0.436072 0.064130 0.302321 -0.349952 -0.358103 -0.307690 -0.343466 -0.275128 -0.224137 -0.225029 -0.238212 -0.249569 0.269307 0.234589 0.284897 0.272429 0.260701 0.192322 0.227611 0.210630 0.209910 0.209328 0.221101 0.210531 0.261859 0.265785 0.212475 0.378422 0.304714 0.245868 0.258178 0.311694 0.234312 0.234525 0.225774 0.223149 0.227333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.243884 -0.253349 -0.355818 -0.124499 -0.227666 -0.092058 -0.019198 0.083325 -0.026453 0.017773 0.039513 0.047006 0.064382 0.086185 0.158546 0.159266 0.190146 0.436072 0.064130 0.302321 -0.045238 -0.112235 -0.049512 -0.031772 -0.040817 0.010387 0.000744 -0.015063 -0.022236 0.00000 3.29970945e+00 1.43265108e+00 -1.24043494e+00 3.89338590e+02 -2.74764880e+01 2.62727549e+02 -7.68688959e-01 2.97774154e+00 2.26543743e+02 -17.3010 -2.9867 -0.0010 -0.0009 -0.0007 6.0935 8.7379 17.8085 26.2451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3150 14.7106 26.1896 29.3724 53.4513 59.8857 62.0108 88.0762 95.8157 107.9768 113.1214 125.2677 168.8541 184.4778 191.7516 202.6680 229.3987 235.5885 276.1756 291.3696 297.0080 305.4542 327.6403 339.1804 376.8085 390.4198 400.7856 409.2594 414.1805 425.8637 442.7582 497.8907 506.7097 523.7567 533.8214 550.5058 576.9277 578.6193 610.4342 614.8640 619.0753 654.4972 680.9758 693.2999 696.5665 712.3313 722.6798 764.7870 767.0164 769.7253 779.0377 801.3014 816.2885 832.5873 840.2512 845.2885 876.3812 888.1492 896.4318 912.1190 916.8808 917.9840 922.3169 936.1568 948.3800 969.7577 973.8990 984.4132 995.4584 998.5126 1000.4733 1002.0481 1032.1966 1032.9458 1042.8658 1050.4398 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