Gaussian 09 GINC-KIMIK2028 CBGUSER 000210793 EM64L-G09RevD.01 20-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 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,15,16,14,13,10,11,12,7,8,9,4,5,6,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/rA:47ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s2s13;s2;s2;s15;s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13902.inp" -scrdir="/scratch/" chk=000210793.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 000210793 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 13 14 15 16 7 8 9 7 10 11 19 8 10 12 20 9 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 37 17 38 39 18 40 41 42 43 44 45 46 47 1.4462 1.4398 1.4967 1.5005 1.5022 1.5429 1.5449 1.5442 1.5444 1.545 1.5452 1.1124 1.5424 1.5452 1.5451 1.1124 1.5434 1.5453 1.5451 1.1124 1.1032 1.1029 1.1039 1.1035 1.1028 1.1036 1.1035 1.1037 1.1036 1.1035 1.1034 1.1038 1.5398 1.1013 1.1048 1.1099 1.1108 1.5298 1.1138 1.1112 1.5296 1.1132 1.1113 1.0943 1.0986 1.0959 1.0944 1.0987 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 14 14 15 1 1 1 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 22 3 3 3 5 5 24 3 3 3 6 6 26 4 4 4 5 5 28 4 4 4 6 6 30 5 5 5 6 6 32 1 1 1 14 14 34 2 2 2 13 13 36 2 2 2 17 17 38 2 2 2 18 18 40 15 15 15 42 42 43 16 16 16 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 15 16 16 7 8 9 8 9 9 10 11 19 11 19 19 10 12 20 12 20 20 11 12 21 12 21 21 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 6 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.4981 111.7652 110.8847 111.3951 112.2781 102.0996 110.8009 110.5286 110.3627 110.5196 109.5435 109.4568 109.3456 109.4324 109.5144 109.5347 109.4309 109.4626 109.3466 109.4754 109.5584 109.5532 109.4028 109.5197 109.3928 109.4415 109.5517 109.5189 108.1915 110.0249 110.9283 110.7973 110.5377 106.3758 108.2766 109.9992 110.0737 111.3623 111.3828 105.7425 108.2547 110.8983 109.9068 110.6999 111.0345 106.0582 109.7038 110.197 110.2245 110.1975 110.1772 106.2932 109.6919 110.248 110.1815 110.2305 110.1789 106.2622 109.7273 110.212 110.1651 110.2072 110.1832 106.2974 107.4288 112.2567 103.404 112.0086 112.1083 109.335 107.5205 114.1255 110.5716 109.8417 109.2115 105.5105 110.0178 108.0565 112.8135 109.002 110.2161 106.5934 109.9478 108.3019 112.8177 108.9961 110.1913 106.4487 111.0525 110.7235 112.0081 107.9862 107.961 106.9198 111.0586 110.7799 112.0236 107.9833 107.9715 106.8293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 13 13 13 3 3 3 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 10 10 10 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 10 10 10 19 19 19 10 10 10 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 10 10 10 20 20 20 11 11 11 12 12 12 21 21 21 9 9 9 12 12 12 21 21 21 9 9 9 11 11 11 21 21 21 1 1 1 34 34 34 35 35 35 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 8 9 14 34 35 13 36 37 13 36 37 17 38 39 17 38 39 18 40 41 18 40 41 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 3 22 23 3 22 23 3 22 23 5 28 29 5 28 29 5 28 29 6 30 31 6 30 31 6 30 31 3 24 25 3 24 25 3 24 25 4 28 29 4 28 29 4 28 29 6 32 33 6 32 33 6 32 33 3 26 27 3 26 27 3 26 27 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 2 36 37 2 36 37 2 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 59.8989 178.2842 -64.0104 -106.8109 16.7534 134.4823 -147.4029 90.498 -28.256 87.6538 -34.4453 -153.1993 73.1755 -167.9259 -50.3453 -162.1651 -43.2666 74.314 -159.9228 -40.9252 76.6376 74.9252 -166.0772 -48.5144 174.4215 53.2527 -64.1766 61.1376 -60.0313 -177.4606 -61.4255 177.4057 59.9764 179.0904 57.1906 -58.9387 -61.2873 176.8129 60.6836 61.184 -60.7158 -176.8451 -173.5221 64.8529 -52.0949 61.4789 -60.1461 -177.0939 -61.0895 177.2856 60.3377 -59.8923 60.7968 178.4648 60.0956 -179.2153 -61.5473 -179.9123 -59.2232 58.4448 60.2359 -178.264 -61.2567 -59.767 61.7331 178.7404 -179.8474 -58.3473 58.66 -60.2484 61.3181 178.2923 59.8075 -178.626 -61.6518 179.8754 -58.558 58.4161 60.0016 -178.9389 -61.1629 -59.9736 61.0858 178.8618 -179.9925 -58.933 58.843 -60.2661 178.2342 61.2549 59.7013 -61.7985 -178.7777 179.8579 58.3581 -58.6211 60.2764 -178.1864 -61.2007 -59.6716 61.8656 178.8514 -179.8313 -58.2941 58.6916 -60.0896 61.6574 179.1817 59.8617 -178.3912 -60.867 179.9017 -58.3513 59.1729 60.2303 -61.3468 -178.3089 -59.7691 178.6539 61.6917 -179.8585 58.5644 -58.3977 -60.2291 178.2308 61.2371 59.6985 -61.8416 -178.8353 179.8081 58.268 -58.7257 179.4061 -55.8723 59.3923 55.6901 -179.5884 -64.3238 -67.6531 57.0685 172.3331 171.4844 51.5247 -67.7202 53.1669 -66.7928 173.9624 -63.492 176.5484 57.3035 170.6531 50.6556 -68.5231 52.0819 -67.9155 172.9057 -64.3845 175.618 56.4393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 13861 NPrTT= 68361 LenC2= 12505 LenP2D= 39983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.32D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00255 0.00335 0.00372 0.00418 0.00570 0.00926 0.00933 0.00935 0.01074 0.01079 0.01088 0.01160 0.01551 0.01986 0.02744 0.02786 0.03880 0.03980 0.04095 0.04115 0.04162 0.04559 0.04577 0.04613 0.04628 0.04641 0.04656 0.04668 0.04748 0.04779 0.04985 0.05162 0.05228 0.05319 0.05357 0.05404 0.05444 0.05513 0.05571 0.05638 0.05655 0.05825 0.06003 0.06055 0.06446 0.06556 0.07190 0.07234 0.07585 0.07726 0.07730 0.07740 0.07746 0.07755 0.07795 0.07877 0.08612 0.08735 0.08796 0.09045 0.09117 0.09242 0.09353 0.09586 0.10381 0.11797 0.12704 0.12845 0.12881 0.13627 0.14917 0.14959 0.15526 0.15807 0.15936 0.16008 0.16019 0.16077 0.18379 0.19917 0.21059 0.22087 0.22922 0.24225 0.24845 0.24906 0.24977 0.25360 0.25425 0.25744 0.25887 0.26220 0.27070 0.27957 0.28118 0.28315 0.28619 0.28794 0.29550 0.30121 0.30345 0.32217 0.32244 0.32247 0.32324 0.32350 0.32353 0.32461 0.32501 0.32630 0.32750 0.33161 0.33255 0.33264 0.33279 0.33290 0.33293 0.33295 0.33300 0.33306 0.33326 0.33346 0.33387 0.33469 0.33543 0.33636 0.33840 0.33908 0.34229 0.34359 0.34474 0.34678 0.38788 0.42519 RFO step: Lambda=-6.23485918D-08. 1 2 0.00082637 0.00000034 0.00000018 0.00000010 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 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 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 D157 D158 D159 2.80879 2.78552 2.80882 2.80861 2.81153 2.93286 2.92068 2.93424 2.93872 2.93408 2.93562 2.09385 2.93634 2.93626 2.93607 2.09317 2.93925 2.93550 2.93450 2.09371 2.09386 2.09559 2.09147 2.09168 2.09408 2.09248 2.09458 2.09498 2.09563 2.09446 2.09482 2.09445 2.91649 2.09047 2.09166 2.10717 2.08554 2.91246 2.08882 2.11636 2.91241 2.09010 2.11678 2.09061 2.08636 2.08980 2.09044 2.08623 2.08845 2.04278 1.98083 1.96751 1.97931 1.96303 1.82410 1.94552 1.90654 1.91590 1.90589 1.90765 1.91006 1.90645 1.91157 1.91429 1.91375 1.91009 1.91011 1.90587 1.90767 1.91489 1.91517 1.90815 1.90844 1.90687 1.91275 1.91369 1.91387 1.91250 1.90372 1.92909 1.92519 1.91239 1.88079 1.91763 1.90038 1.90180 1.93537 1.93448 1.87317 1.91288 1.92939 1.89792 1.91524 1.93196 1.87623 1.91112 1.92019 1.91963 1.92050 1.92075 1.87138 1.91215 1.92124 1.91909 1.92034 1.92054 1.87017 1.91022 1.92081 1.92085 1.92009 1.91950 1.87216 1.93115 1.96324 1.85989 1.90455 1.92294 1.88100 1.93883 1.95958 1.90768 1.90246 1.89342 1.85915 1.96766 1.88197 1.94583 1.89274 1.91404 1.85724 1.97336 1.87804 1.94336 1.89469 1.91541 1.85409 1.93044 1.92093 1.94961 1.89942 1.87805 1.88381 1.92850 1.92139 1.95311 1.89897 1.87763 1.88256 0.98567 3.05187 -1.17480 -1.87942 0.25571 2.31328 -2.46864 1.67914 -0.37990 1.53389 -0.60151 -2.66055 1.29604 -2.89831 -0.86570 -2.71238 -0.62355 1.40906 -2.68314 -0.59103 1.43408 1.31864 -2.87244 -0.84733 3.06815 0.95903 -1.10577 1.05110 -1.05802 -3.12282 -1.03819 3.13587 1.07108 3.13140 1.00868 -1.02926 -1.04751 3.11296 1.07502 1.04794 -1.07478 -3.11271 -3.05638 1.11355 -0.94233 1.03988 -1.07337 -3.12925 -1.04981 3.12012 1.06424 -1.05162 1.04444 3.11221 1.04176 3.13781 -1.07760 3.13706 -1.05007 1.01770 1.04499 -3.12540 -1.06777 -1.04746 1.06534 3.12297 3.13467 -1.03571 1.02192 -1.05004 1.06389 3.12034 1.04093 -3.12832 -1.07187 -3.14086 -1.02694 1.02951 1.04391 -3.13761 -1.05897 -1.04621 1.05546 3.13410 3.14027 -1.04125 1.03739 -1.03977 3.13081 1.07231 1.05184 -1.06076 -3.11926 -3.13060 1.03997 -1.01853 1.04080 -3.13028 -1.07060 -1.05080 1.06130 3.12099 3.13182 -1.03927 1.02042 -1.04364 1.07815 -3.13700 1.05050 -3.11090 -1.04286 -3.13796 -1.01618 1.05187 1.05033 -1.06415 -3.12093 -1.04116 3.12755 1.07076 3.14045 1.02598 -1.03080 -1.04455 3.12610 1.06766 1.04676 -1.06578 -3.12421 -3.13497 1.03568 -1.02276 -3.10293 -0.93476 1.08302 1.01118 -3.10384 -1.08605 -1.05073 1.11744 3.13523 3.12948 1.03003 -1.06227 1.04689 -1.05257 3.13832 -0.97451 -3.07396 1.11692 3.11600 1.01805 -1.07527 1.03347 -1.06448 3.12538 -0.98600 -3.08395 1.10591 -0.00004 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00022 0.00005 0.00011 -0.00007 -0.00016 0.00001 -0.00005 0.00004 0.00006 0.00012 0.00005 -0.00002 -0.00006 -0.00013 0.00013 0.00003 0.00002 -0.00003 -0.00004 -0.00003 0.00005 0.00002 -0.00013 -0.00010 0.00015 0.00003 -0.00009 0.00014 -0.00011 -0.00007 0.00005 0.00008 -0.00005 0.00011 -0.00002 0.00010 0.00003 0.00042 0.00058 0.00031 -0.00083 -0.00077 -0.00089 -0.00067 -0.00061 -0.00074 0.00068 0.00053 0.00052 0.00050 0.00034 0.00034 0.00022 0.00018 0.00017 0.00039 0.00035 0.00034 0.00017 0.00027 0.00013 -0.00001 0.00008 -0.00006 0.00002 0.00012 -0.00002 -0.00029 -0.00020 -0.00031 -0.00001 0.00008 -0.00003 -0.00007 0.00002 -0.00010 0.00007 0.00002 0.00000 -0.00003 -0.00009 -0.00011 0.00002 -0.00004 -0.00006 0.00001 -0.00008 0.00001 0.00004 -0.00004 0.00005 0.00002 -0.00006 0.00003 -0.00003 -0.00011 -0.00002 -0.00010 -0.00018 -0.00009 -0.00011 -0.00019 -0.00010 0.00000 -0.00005 0.00007 0.00007 0.00001 0.00014 0.00008 0.00002 0.00014 0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00008 0.00000 0.00008 0.00015 0.00006 0.00010 0.00017 0.00008 -0.00002 -0.00011 -0.00001 -0.00006 -0.00015 -0.00006 -0.00006 -0.00015 -0.00006 0.00000 0.00001 0.00011 0.00002 0.00002 0.00012 0.00001 0.00001 0.00011 -0.00004 0.00002 -0.00009 -0.00006 -0.00001 -0.00011 -0.00009 -0.00004 -0.00015 0.00002 0.00010 0.00001 0.00007 0.00014 0.00006 0.00009 0.00017 0.00008 0.00075 0.00068 0.00087 0.00067 0.00059 0.00079 0.00066 0.00058 0.00078 0.00011 0.00022 0.00001 0.00020 0.00031 0.00010 0.00016 0.00027 0.00007 0.00027 0.00028 0.00016 0.00031 0.00033 0.00020 0.00027 0.00029 0.00016 2.80868 2.78546 2.80872 2.80865 2.81152 2.93294 2.92069 2.93428 2.93870 2.93409 2.93562 2.09384 2.93632 2.93628 2.93610 2.09315 2.93922 2.93551 2.93452 2.09371 2.09388 2.09557 2.09148 2.09169 2.09409 2.09248 2.09457 2.09498 2.09562 2.09444 2.09481 2.09444 2.91657 2.09052 2.09160 2.10720 2.08553 2.91245 2.08878 2.11642 2.91238 2.09009 2.11684 2.09061 2.08635 2.08976 2.09042 2.08620 2.08844 2.04261 1.98077 1.96743 1.97929 1.96325 1.82415 1.94531 1.90652 1.91586 1.90589 1.90769 1.91011 1.90636 1.91155 1.91430 1.91376 1.91012 1.91017 1.90579 1.90762 1.91489 1.91520 1.90819 1.90845 1.90679 1.91274 1.91370 1.91390 1.91249 1.90368 1.92911 1.92513 1.91235 1.88092 1.91763 1.90037 1.90183 1.93531 1.93444 1.87325 1.91291 1.92936 1.89783 1.91528 1.93193 1.87630 1.91109 1.92017 1.91963 1.92047 1.92077 1.87147 1.91211 1.92124 1.91908 1.92032 1.92052 1.87028 1.91019 1.92078 1.92085 1.92005 1.91950 1.87224 1.93135 1.96317 1.85966 1.90461 1.92304 1.88093 1.93866 1.95959 1.90763 1.90249 1.89348 1.85927 1.96770 1.88195 1.94577 1.89261 1.91417 1.85727 1.97338 1.87801 1.94332 1.89467 1.91547 1.85411 1.93031 1.92083 1.94976 1.89945 1.87796 1.88395 1.92839 1.92132 1.95316 1.89905 1.87758 1.88267 0.98565 3.05197 -1.17477 -1.87900 0.25629 2.31359 -2.46947 1.67838 -0.38079 1.53322 -0.60212 -2.66128 1.29672 -2.89778 -0.86518 -2.71188 -0.62320 1.40940 -2.68292 -0.59085 1.43425 1.31903 -2.87209 -0.84699 3.06832 0.95929 -1.10564 1.05108 -1.05794 -3.12287 -1.03817 3.13599 1.07106 3.13111 1.00848 -1.02957 -1.04751 3.11304 1.07499 1.04788 -1.07476 -3.11281 -3.05631 1.11357 -0.94233 1.03985 -1.07346 -3.12936 -1.04979 3.12009 1.06418 -1.05161 1.04436 3.11222 1.04179 3.13777 -1.07756 3.13708 -1.05013 1.01773 1.04496 -3.12550 -1.06779 -1.04755 1.06517 3.12288 3.13457 -1.03590 1.02182 -1.05003 1.06384 3.12041 1.04101 -3.12831 -1.07174 -3.14079 -1.02691 1.02966 1.04394 -3.13763 -1.05895 -1.04617 1.05544 3.13412 3.14027 -1.04130 1.03738 -1.03975 3.13089 1.07230 1.05192 -1.06062 -3.11921 -3.13050 1.04014 -1.01845 1.04078 -3.13039 -1.07061 -1.05086 1.06115 3.12093 3.13175 -1.03942 1.02036 -1.04363 1.07816 -3.13689 1.05052 -3.11088 -1.04274 -3.13795 -1.01616 1.05198 1.05029 -1.06413 -3.12102 -1.04122 3.12754 1.07065 3.14036 1.02594 -1.03095 -1.04453 3.12619 1.06768 1.04682 -1.06564 -3.12416 -3.13488 1.03584 -1.02268 -3.10219 -0.93409 1.08389 1.01184 -3.10324 -1.08526 -1.05007 1.11802 3.13601 3.12959 1.03025 -1.06226 1.04708 -1.05226 3.13842 -0.97434 -3.07369 1.11699 3.11627 1.01834 -1.07511 1.03378 -1.06416 3.12558 -0.98573 -3.08367 1.10607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004437 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.932527e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 13 14 15 16 7 8 9 7 10 11 19 8 10 12 20 9 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 37 17 38 39 18 40 41 42 43 44 45 46 47 1.4863 1.474 1.4864 1.4863 1.4878 1.552 1.5456 1.5527 1.5551 1.5526 1.5535 1.108 1.5538 1.5538 1.5537 1.1077 1.5554 1.5534 1.5529 1.1079 1.108 1.1089 1.1068 1.1069 1.1081 1.1073 1.1084 1.1086 1.109 1.1083 1.1085 1.1083 1.5433 1.1062 1.1069 1.1151 1.1036 1.5412 1.1054 1.1199 1.5412 1.106 1.1202 1.1063 1.1041 1.1059 1.1062 1.104 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 14 14 15 1 1 1 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 22 3 3 3 5 5 24 3 3 3 6 6 26 4 4 4 5 5 28 4 4 4 6 6 30 5 5 5 6 6 32 1 1 1 14 14 34 2 2 2 13 13 36 2 2 2 17 17 38 2 2 2 18 18 40 15 15 15 42 42 43 16 16 16 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 15 16 16 7 8 9 8 9 9 10 11 19 11 19 19 10 12 20 12 20 20 11 12 21 12 21 21 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 6 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.0428 113.493 112.7303 113.4064 112.4733 104.5132 111.4704 109.237 109.7728 109.1994 109.3005 109.4383 109.2317 109.525 109.6809 109.6497 109.44 109.4411 109.1986 109.3014 109.7149 109.7309 109.3288 109.3458 109.2554 109.5927 109.6463 109.6569 109.578 109.0749 110.5287 110.3054 109.5717 107.7615 109.8721 108.8835 108.965 110.8885 110.8378 107.3246 109.5999 110.5457 108.7426 109.7349 110.6931 107.4999 109.4989 110.0187 109.9868 110.0368 110.051 107.2224 109.558 110.0792 109.9557 110.0275 110.0388 107.1526 109.4476 110.054 110.0564 110.013 109.979 107.2666 110.6469 112.4854 106.5638 109.1229 110.1763 107.7731 111.0865 112.2755 109.3021 109.0027 108.4851 106.5214 112.7384 107.8288 111.4878 108.4463 109.6665 106.4119 113.065 107.6036 111.3461 108.558 109.7451 106.2314 110.6061 110.0613 111.7044 108.8287 107.6042 107.9342 110.4951 110.0874 111.9051 108.803 107.5805 107.8629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 13 13 13 3 3 3 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 10 10 10 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 10 10 10 19 19 19 10 10 10 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 10 10 10 20 20 20 11 11 11 12 12 12 21 21 21 9 9 9 12 12 12 21 21 21 9 9 9 11 11 11 21 21 21 1 1 1 34 34 34 35 35 35 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 8 9 14 34 35 13 36 37 13 36 37 17 38 39 17 38 39 18 40 41 18 40 41 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 3 22 23 3 22 23 3 22 23 5 28 29 5 28 29 5 28 29 6 30 31 6 30 31 6 30 31 3 24 25 3 24 25 3 24 25 4 28 29 4 28 29 4 28 29 6 32 33 6 32 33 6 32 33 3 26 27 3 26 27 3 26 27 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 2 36 37 2 36 37 2 36 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 56.4746 174.8593 -67.3113 -107.6828 14.6511 132.541 -141.4429 96.2079 -21.7665 87.8854 -34.4638 -152.4382 74.2575 -166.0612 -49.6011 -155.4079 -35.7265 80.7335 -153.7324 -33.8634 82.167 75.5522 -164.5788 -48.5484 175.7919 54.9482 -63.3558 60.2234 -60.6202 -178.9242 -59.4841 179.6723 61.3683 179.4159 57.793 -58.9721 -60.0178 178.3593 61.5943 60.0428 -61.5801 -178.3452 -175.1176 63.8019 -53.9915 59.5808 -61.4998 -179.2931 -60.1497 178.7698 60.9764 -60.2532 59.842 178.3164 59.6883 179.7835 -61.7421 179.7402 -60.1646 58.3099 59.8733 -179.0722 -61.1786 -60.0149 61.0396 178.9332 179.6036 -59.3419 58.5516 -60.1626 60.9566 178.7825 59.6411 -179.2396 -61.4138 -179.9583 -58.839 58.9868 59.8116 -179.7717 -60.6742 -59.9432 60.4735 179.571 179.924 -59.6592 59.4383 -59.5743 179.3821 61.4387 60.2663 -60.7773 -178.7207 -179.3703 59.5862 -58.3572 59.6334 -179.352 -61.3406 -60.2065 60.8082 178.8195 179.4398 -59.5455 58.4658 -59.7959 61.7732 -179.7368 60.1893 -178.2416 -59.7516 -179.7917 -58.2226 60.2675 60.1792 -60.9713 -178.8162 -59.6543 179.1952 61.3503 179.9347 58.7842 -59.0608 -59.8483 179.1122 61.1727 59.9748 -61.0647 -179.0043 -179.6206 59.3399 -58.5997 -177.7851 -53.5581 62.0526 57.9362 -177.8368 -62.2262 -60.2024 64.0246 179.6353 179.3062 59.0161 -60.8639 59.9823 -60.3078 179.8122 -55.835 -176.1251 63.9949 178.5337 58.33 -61.6085 59.2134 -60.9903 179.0712 -56.4938 -176.6974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 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7.040449 7.502043 8.237840 5.022921 2.533631 4.178923 3.757496 4.342004 0.000000 2.607996 5.922681 2.173903 3.362888 2.205272 3.978691 2.761102 1.106871 3.485867 2.794121 4.329953 3.510366 3.984059 4.453189 6.659585 6.751172 6.713941 8.103748 4.181280 2.531500 5.023117 2.528279 3.771419 1.783165 0.000000 2.810916 4.911114 2.201520 3.378880 3.984020 2.193447 2.801420 3.498227 1.108142 4.342288 2.786069 3.501849 2.862165 4.187917 5.858187 5.847819 5.508446 6.513004 4.198126 5.026144 2.509923 3.808471 2.604914 3.768332 4.342914 0.000000 2.705995 5.855813 2.177608 3.980259 3.351933 2.205107 3.495339 2.754216 1.107294 4.325477 3.509144 2.783449 3.417936 4.869657 6.988323 6.546088 6.900318 7.364779 5.025882 4.165929 2.537297 4.332395 3.803380 2.524097 3.754359 1.786625 0.000000 5.375726 8.118128 3.985917 2.194887 2.196134 3.365186 3.504095 3.505532 4.334856 1.108403 2.785750 2.780656 6.357096 6.912813 8.482370 9.342627 7.818827 10.458087 2.525694 2.528939 4.187336 3.791341 4.354016 4.367698 3.807994 5.064061 5.052165 0.000000 4.468961 7.077445 3.372658 2.194634 2.196476 3.984634 2.783181 2.789276 4.337777 1.108615 3.505091 3.504036 5.502952 5.773706 7.392640 8.248930 6.934030 9.508717 2.520222 2.521359 5.031004 2.564969 3.788412 3.804635 2.588474 5.070346 5.047708 1.784721 0.000000 4.560741 6.206939 3.364732 2.196800 3.985154 2.196078 2.786260 4.327912 2.783586 3.506011 1.108961 3.506525 4.712536 5.528456 6.629691 7.482209 5.720916 8.147498 2.523923 5.033750 2.522631 3.802998 2.573946 5.045351 5.047484 2.573461 3.801787 3.797595 4.359331 0.000000 5.424492 7.685495 3.985565 2.194748 3.375272 2.195760 3.505642 4.336158 3.505266 2.788110 1.108340 2.790231 5.972139 6.793866 8.099314 8.953703 7.212160 9.755851 2.522675 4.202098 2.524274 4.362171 3.792352 5.062383 5.063004 3.793869 4.366371 2.577294 3.796986 1.784148 0.000000 5.369700 8.609874 3.987313 3.367379 2.196363 2.195108 4.336982 3.505726 3.505103 2.781203 2.787395 1.108530 6.398695 7.446695 9.328159 9.647902 8.793378 10.611124 4.189660 2.529156 2.525459 5.051216 5.065235 3.807595 4.367439 4.355827 3.798341 2.566427 3.791388 3.798575 2.580162 0.000000 4.454589 8.001759 3.373349 3.985399 2.196247 2.194524 4.338629 2.788353 2.784150 3.503860 3.505653 1.108334 5.581997 6.806607 8.955543 8.823500 8.691632 9.790199 5.031914 2.522150 2.520072 5.048505 5.070590 2.586641 3.802912 3.788976 2.572129 3.791114 4.359240 4.358893 3.799192 1.785105 0.000000 2.154943 2.726310 2.607444 4.162569 5.097331 4.118881 2.859817 4.095137 2.793638 5.230294 4.274281 5.195869 1.106231 2.173533 3.783261 3.711785 3.768137 4.492930 4.727845 6.097251 4.661405 3.393633 2.274660 4.445115 4.476480 2.188612 3.290609 6.171468 5.566378 3.916871 5.371996 6.142310 5.508924 0.000000 2.080423 2.760728 3.294740 5.484756 5.745933 5.156720 4.075749 4.416877 3.620680 6.227500 5.680750 5.941040 1.106859 2.187560 4.195084 3.018807 4.780804 3.935259 6.182590 6.574529 5.677750 4.359806 3.817985 4.394478 4.667662 3.313231 3.599867 7.251729 6.448433 5.508744 6.781449 7.004435 5.963789 1.787848 0.000000 2.678212 2.170059 3.904174 5.620177 6.087472 6.334406 4.077008 4.699823 5.015873 6.202624 6.437326 6.855516 2.178527 1.115067 3.079675 2.604373 4.018681 4.116373 6.050420 6.778307 7.158097 3.683500 3.965914 4.991789 4.351861 4.947094 5.296092 7.296632 5.982242 6.391056 7.499846 7.866204 7.101456 3.090922 2.543076 0.000000 2.732675 2.124079 3.343997 4.351312 5.486253 5.513169 2.875891 4.404833 4.441806 5.215995 5.236395 6.217167 2.163318 1.103623 2.505425 3.374588 2.753495 4.635902 4.571610 6.325562 6.367162 2.498897 2.523777 5.035690 4.162700 4.256587 5.072769 6.238352 5.043469 5.077660 6.254161 7.107132 6.716031 2.501271 3.086336 1.777994 0.000000 5.820324 2.106356 6.628746 7.477089 8.959129 8.434476 6.153881 7.882386 7.286496 8.613619 8.057997 9.455579 4.558508 3.404801 1.105354 2.544490 2.162221 2.731775 7.453947 9.863447 9.036903 5.949633 5.362717 8.378805 7.716584 6.660978 7.827308 9.550211 8.493236 7.496234 9.041637 10.325565 9.913103 4.568349 4.829504 3.906634 3.585403 0.000000 5.100076 2.163933 5.870214 6.623504 7.982894 7.935324 5.281184 6.905908 6.854706 7.561617 7.503202 8.732166 4.174949 2.701477 1.119930 2.946127 2.188912 3.888606 6.572193 8.786099 8.713437 4.798074 4.721191 7.491799 6.537755 6.470708 7.450419 8.523956 7.255873 7.149535 8.468765 9.590365 9.242565 4.429244 4.700302 2.955233 2.535224 1.782015 0.000000 4.000043 2.105274 5.343673 7.301458 7.784242 7.402766 5.776119 6.372374 5.902708 8.088376 7.713615 8.179721 2.889116 2.516822 3.400772 1.106032 4.614760 2.164155 7.794008 8.555037 7.955748 5.731916 5.367832 6.399008 6.319144 5.506159 5.938594 9.155453 8.089483 7.430138 8.820798 9.237524 8.244309 3.527371 2.341342 2.449007 3.585572 3.618200 3.794161 0.000000 5.086413 2.163688 6.347838 7.957645 8.709563 8.549268 6.425754 7.333705 7.144849 8.768066 8.600301 9.307488 4.020141 2.945888 2.691607 1.120154 4.202841 2.190076 8.247853 9.458381 9.206498 6.132492 5.966848 7.534171 7.066590 6.752694 7.357499 9.834545 8.586323 8.286601 9.681848 10.324545 9.511320 4.602814 3.854420 2.722347 3.708545 2.659585 2.744410 1.780633 0.000000 6.152768 3.473480 6.428315 6.374775 8.373742 7.854339 5.418444 7.663433 7.099631 7.625194 7.043339 8.897814 5.162930 4.130796 2.190745 4.632428 1.106301 5.021778 6.008981 9.307622 8.496356 5.197172 4.556263 8.431785 7.506377 6.507635 7.927720 8.385382 7.484709 6.431012 7.847525 9.571424 9.599964 4.855393 5.866484 4.875824 3.617547 2.507032 2.506457 5.527861 4.843222 0.000000 5.363199 2.777199 5.645005 5.896240 7.812619 6.843536 4.884096 7.070934 5.992356 7.280024 6.220699 8.065634 4.174457 3.584675 2.182113 3.984613 1.104054 4.154321 5.749273 8.836322 7.330378 5.007939 3.853060 7.720245 7.153082 5.216793 6.751426 8.060773 7.381943 5.469112 7.099634 8.785743 8.671825 3.614019 4.752909 4.572541 3.373539 2.499823 3.105721 4.736406 4.594557 1.797563 0.000000 4.523999 2.817273 4.663424 4.679291 6.602479 6.134050 3.641005 5.904910 5.383447 5.924220 5.389590 7.128045 3.707463 2.902698 2.204289 4.268380 1.105873 5.008902 4.457291 7.553029 6.842995 3.495194 2.792715 6.695233 5.814345 4.891931 6.244419 6.737149 5.852146 4.883859 6.261279 7.829698 7.826253 3.371560 4.590490 3.789337 2.184945 3.098318 2.575463 4.879821 4.675747 1.785184 1.787123 0.000000 6.381954 3.477124 7.611596 9.343833 10.121217 9.414806 7.873865 8.777434 7.956763 10.319971 9.619538 10.384098 5.087033 4.615601 4.148776 2.189244 5.371895 1.106214 9.704030 10.957288 9.820497 7.881696 7.237494 8.822288 8.771754 7.329062 8.013760 11.347903 10.357688 9.122445 10.703967 11.407264 10.465622 5.367998 4.519947 4.723701 5.523506 3.638797 4.712014 2.502318 2.510180 6.040568 5.253084 6.069980 0.000000 5.553692 2.779325 6.566716 8.125583 9.101870 8.063535 6.762982 7.902324 6.686660 9.243517 8.214647 9.189116 4.124797 3.966041 3.601499 2.182371 4.422798 1.103985 8.477477 10.033438 8.374884 6.971205 6.000772 8.023184 8.069916 5.911931 6.836293 10.206376 9.426486 7.611982 9.268889 10.156830 9.332774 4.079637 3.658774 4.472808 4.799581 3.283426 4.493579 2.506709 3.107014 5.237444 4.019947 5.058656 1.797148 0.000000 6.410454 2.832583 7.431190 8.735757 9.933099 9.140694 7.344514 8.728280 7.820639 9.867913 9.061114 10.227636 5.003909 4.276552 2.937211 2.206236 3.975607 1.105160 8.908615 10.846479 9.579315 7.328800 6.552379 8.989329 8.704729 7.094575 8.118208 10.841722 9.884532 8.450865 10.099384 11.174495 10.492896 5.046875 4.792456 4.665345 4.914633 2.154296 3.662935 3.100975 2.575155 4.489255 3.820516 4.858915 1.784269 1.785681 0.000000 0.8936375 0.1905026 0.1789483 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= 233 233 234 234 234 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13861 NPrTT= 68361 LenC2= 12456 LenP2D= 39713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.34D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 233 233 233 233 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -755.593765999970 -755.704776360975 -0.111010361005 -756.010155777464 -0.305379416489 -756.013953481052 -0.003797703588 -756.018001637801 -0.004048156749 -756.018025532488 -0.000023894687 -756.018036851235 -0.000011318747 -756.017810420286 0.000226430949 -756.017811660615 -0.000001240329 -756.017811575669 0.000000084946 -756.017811852208 -0.000000276539 -756.017811860258 -0.000000008050 -756.017811860824 -0.000000000566 -756.017811860796 0.000000000028 -756.017811860847 -0.000000000051 -756.017811861 15 7.524113196802e+02 -4.685231364083e+03 1.713010538076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476733. IVT= 191432 IEndB= 191432 NGot= 939524096 MDV= 534873204 LenX= 534873204 LenY= 534816119 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04408278e-02 2.99780838e-01 -2.77076515e-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 8 7 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 1 -0.001359978 -0.018772058 0.004335577 0.011237283 -0.014021546 -0.010066985 0.000725398 -0.008043739 0.002053808 0.000897201 0.005698078 -0.008290689 -0.006323901 -0.008685391 -0.002479754 -0.005447365 0.006482013 0.005723974 -0.003041819 -0.000150643 -0.001518415 -0.005729280 0.003959612 -0.002154958 -0.003789301 -0.000329533 -0.000641794 -0.000876970 -0.000544323 -0.002565016 -0.000851354 0.002921508 -0.000340919 -0.002570707 -0.000712081 0.001716406 0.003679148 -0.008076474 -0.002179329 0.000616595 0.013812926 0.005423697 0.000098096 0.006633279 0.009893654 -0.009166066 0.005749850 0.004224448 0.000156603 0.003277678 -0.000431109 0.000958059 0.001413955 0.003303392 -0.000629590 -0.001062663 0.001897210 0.000991485 0.002227229 0.000318344 0.000830078 -0.001243710 -0.001793732 -0.000313926 -0.003771566 -0.001503227 0.000623811 0.003932371 0.002104224 -0.000121463 0.002061089 0.003121180 0.002272652 0.001569140 -0.002716116 0.001107905 0.003781911 -0.001418553 -0.000860804 -0.003751983 0.000425660 -0.003011632 0.001784270 -0.000397498 0.002409936 -0.001966880 -0.001567117 0.002793183 0.002256507 0.001109367 -0.003074199 -0.000072250 -0.001363500 -0.002421002 0.001755599 -0.002080393 0.000601232 -0.001743286 0.002692879 0.004318504 0.003594102 -0.000944258 0.007119024 0.005684967 0.001342060 0.002470074 -0.001973223 0.002371101 0.001668934 0.001248310 0.006100193 -0.005127672 -0.002172547 -0.001447646 0.000617867 -0.004374704 -0.001583434 0.001199883 0.002930279 -0.003684247 0.001385770 -0.002482553 -0.003692482 0.003521635 0.002714288 -0.006562452 0.000648649 0.001933559 0.003988396 -0.004192122 -0.002629864 -0.003691701 0.005238807 -0.003383501 0.004812558 -0.004148522 0.000739813 0.001177162 0.004869863 0.001802184 -0.003019964 0.018772058 0.004301804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.026183010459 -756.026206596354 -0.000023585896 -756.026206496226 0.000000100128 -756.026206666523 -0.000000170297 -756.026206668498 -0.000000001975 -756.026206669207 -0.000000000709 -756.026206669250 -0.000000000043 -756.026206669269 -0.000000000019 -756.026206669 8 7.519403489110e+02 -4.654848194776e+03 1.698073465583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476733. IVT= 191432 IEndB= 191432 NGot= 939524096 MDV= 534873204 LenX= 534873204 LenY= 534816119 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13237 0.85934 0.93739 0.94799 0.98989 1.12672 1.29351 0.21643 0.36429 0.44065 1.15938 0.83094 0.82615 0.75769 0.94338 1.09421 0.97371 0.11424 0.27437 0.13520 1.17452 0.81390 0.74215 0.46750 0.75313 0.87598 0.85882 -0.04374 -0.00205 -0.01409 1.17434 0.81411 0.71877 0.59691 0.84872 0.86836 0.89078 0.02313 0.05307 0.11170 1.17434 0.81416 0.71963 0.58676 0.86786 0.88716 0.85395 0.07057 0.09365 0.02111 1.17434 0.81413 0.71953 0.59159 0.85973 0.87218 0.87585 0.04913 0.06070 0.07269 1.17429 0.81411 0.72061 0.65807 0.88111 0.90501 0.87759 0.13529 0.20620 0.13887 1.17428 0.81410 0.72198 0.65705 0.87039 0.87611 0.91873 0.11283 0.15231 0.24712 1.17429 0.81413 0.72114 0.65087 0.87238 0.90252 0.88829 0.11119 0.20332 0.16994 1.17430 0.81419 0.72077 0.65111 0.89973 0.87554 0.87926 0.17443 0.11134 0.14708 1.17430 0.81419 0.72065 0.65031 0.90560 0.88367 0.86512 0.18834 0.16644 0.08023 1.17430 0.81420 0.72080 0.65121 0.88721 0.87235 0.89513 0.16828 0.10030 0.16420 1.17443 0.81406 0.74755 0.60939 0.78998 0.86637 0.92134 0.04847 0.16533 0.15444 1.17435 0.81416 0.73520 0.63495 0.83194 0.88634 0.91170 0.05538 0.16593 0.17736 1.17436 0.81427 0.73458 0.61267 0.89125 0.89066 0.83824 0.15021 0.12668 0.09148 1.17436 0.81426 0.73474 0.61408 0.87449 0.87908 0.86528 0.11125 0.14340 0.11335 1.17427 0.81433 0.72731 0.67883 0.90001 0.88948 0.91274 0.19066 0.17909 0.20894 1.17426 0.81434 0.72722 0.67558 0.90969 0.89423 0.89935 0.20388 0.17521 0.19984 0.51862 0.28582 0.51906 0.28129 0.51867 0.28518 0.51348 0.28149 0.51561 0.28150 0.51325 0.27062 0.51342 0.27191 0.51556 0.28648 0.51314 0.27357 0.51490 0.29006 0.51477 0.29172 0.51479 0.29388 0.51478 0.28800 0.51487 0.29080 0.51480 0.29077 0.51591 0.29124 0.51766 0.27738 0.51268 0.27532 0.51921 0.25850 0.51804 0.27939 0.51287 0.29915 0.51788 0.27208 0.51267 0.29939 0.50955 0.28486 0.50920 0.26489 0.51253 0.27701 0.50954 0.28453 0.50908 0.26517 0.51251 0.28065 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 O N 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 H -0.308586 -0.109268 0.373885 -0.099883 -0.089202 -0.089885 -0.511156 -0.544898 -0.508067 -0.447747 -0.448862 -0.447963 -0.291362 -0.387323 -0.324406 -0.324299 -0.675644 -0.673606 0.195559 0.199650 0.196147 0.205022 0.202884 0.216128 0.214672 0.197956 0.213288 0.195037 0.193509 0.191331 0.197219 0.194333 0.194435 0.192848 0.204955 0.212001 0.222290 0.202575 0.187983 0.210042 0.187937 0.205589 0.225906 0.210459 0.205926 0.225752 0.206840 0.00000 -2.91063444e-03 3.69833362e-01 -3.20908371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0074 0.9400 -0.8157 1.2446 -104.6615 -116.1233 -111.6948 -0.5267 -0.0479 0.4660 6.1650 -5.2968 -0.8682 -0.5267 -0.0479 0.4660 -2.5500 21.2917 -14.8516 -10.5613 1.0314 -5.4277 -4.7318 3.7335 -10.0515 -5.2454 -6587.3889 -975.6969 -1158.0120 -372.0330 -421.3755 -363.3544 69.1255 -438.9381 49.9536 -1278.2919 -1299.6945 -353.8539 -14.0920 -155.3538 -131.7752 0 -756.0262067 3.622E-9 1.878E-5 4.5835279,-3.9380162,-0.6455116,-0.3915762,-0.0356105,0.3464941 C01 [X(C16H29N1O1)] -0.0029106 0.3698334 -0.3209084 @ -0.000042392 0.000009263 0.000059031 -0.000032694 -0.000029466 0.000021760 0.000063650 -0.000030038 -0.000027228 0.000008771 0.000010803 0.000005636 0.000001790 0.000008509 -0.000005577 0.000006937 0.000002063 -0.000007882 0.000000722 0.000049711 -0.000024196 -0.000001047 -0.000005048 -0.000021945 -0.000003477 0.000016587 0.000022457 -0.000008644 0.000023877 -0.000029782 -0.000006002 0.000038046 -0.000011368 -0.000027759 0.000014036 -0.000000535 0.000003354 -0.000020637 -0.000011394 0.000039698 -0.000005842 -0.000029805 0.000011963 0.000004744 0.000004080 -0.000016615 -0.000009108 0.000021879 -0.000022586 0.000008071 0.000034092 -0.000011125 -0.000001874 0.000023146 0.000016215 0.000018197 0.000004078 0.000004520 0.000017862 -0.000018831 0.000008356 0.000004293 0.000002804 -0.000010092 0.000000651 -0.000010238 -0.000010423 0.000005105 0.000000576 -0.000018110 0.000008575 -0.000015688 -0.000011081 0.000013739 -0.000024391 0.000008411 -0.000005196 -0.000001842 -0.000007255 -0.000010623 -0.000012954 0.000004899 0.000029487 -0.000000956 0.000004941 0.000025181 -0.000008416 0.000012175 0.000001800 0.000010001 0.000010060 0.000007198 0.000002936 0.000007764 0.000022541 -0.000016677 -0.000000110 0.000009964 -0.000019016 -0.000016139 0.000002824 0.000016855 -0.000034071 -0.000016964 -0.000015548 -0.000000060 -0.000016957 -0.000003010 0.000007276 0.000009967 0.000011433 -0.000010224 -0.000008823 0.000013001 0.000011382 -0.000026816 0.000000235 -0.000009358 -0.000017295 0.000000175 0.000004587 -0.000033496 -0.000007524 0.000014112 -0.000010513 0.000015857 0.000024580 -0.000011502 0.000022419 0.000026472 0.000015272 0.000002251 -0.000005633 -0.000039368 -0.000003491 -0.000002907 -0.000043115 0.000009173 0.000005166 -0.000035684 0.000024419 222.1772999999999 AuxInfo=1/0/N:17,18,15,16,14,13,10,11,12,7,8,9,4,5,6,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/rA:47ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s2s13;s2;s2;s15;s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000210793 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,15,16,14,13,10,11,12,7,8,9,4,5,6,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/rA:47ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s2s13;s2;s2;s15;s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19554.inp" -scrdir="/scratch/" chk=000210793-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 000210793 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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 (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| 0.000713 0.000116 0.078645 0.025287 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.268468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.8081892120 238 548 238 70 70 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 47 47 47 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 0 222.1772999999999 AuxInfo=1/0/N:17,18,15,16,14,13,10,11,12,7,8,9,4,5,6,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/rA:47ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s2s13;s2;s2;s15;s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794443 0.000000 1.486347 4.759037 0.000000 3.876010 6.089726 2.538613 0.000000 3.794100 7.197995 2.536903 2.536836 0.000000 3.867261 6.724153 2.539782 2.538098 2.536135 0.000000 2.526164 4.622331 1.552001 1.555104 2.970725 2.978330 0.000000 2.397783 6.002278 1.545558 2.970018 1.553847 2.969683 2.525488 0.000000 2.511907 5.430074 1.552731 2.976441 2.970623 1.555386 2.539713 2.525495 0.000000 4.311643 7.108811 2.976370 1.552646 1.553799 2.973110 2.534792 2.536893 3.585871 0.000000 4.369599 6.620024 2.973412 1.553463 2.975913 1.553397 2.537620 3.580940 2.536078 2.536969 0.000000 4.303877 7.658593 2.977763 2.974706 1.553699 1.552873 3.587742 2.536828 2.535917 2.534601 2.538159 0.000000 1.474033 2.498359 2.524725 4.508627 5.044687 4.565914 3.043332 3.787672 3.126172 5.324122 4.865025 5.372747 0.000000 2.481729 1.486364 3.501060 5.029148 5.862613 5.733188 3.487149 4.604909 4.442106 5.855949 5.718191 6.469871 1.543338 0.000000 4.889625 1.486252 5.631754 6.441423 7.904223 7.508855 5.100929 6.850195 6.395519 7.535514 7.111276 8.464966 3.733592 2.485857 0.000000 4.512359 1.487797 5.728059 7.385243 8.193084 7.763434 5.872401 6.856592 6.340578 8.295447 7.862793 8.633343 3.264486 2.476241 2.485823 0.000000 5.150307 2.520916 5.494939 5.727520 7.591875 6.986156 4.634185 6.797419 6.121150 6.993349 6.322668 8.055432 4.090482 3.159128 1.541205 3.815626 0.000000 5.710811 2.526941 6.835642 8.403601 9.360007 8.590905 6.963713 8.086346 7.187377 9.453716 8.684263 9.620338 4.330951 3.805734 3.177909 1.541180 4.306843 0.000000 4.697568 6.338762 3.499514 1.108020 3.502172 3.502806 2.186594 3.971549 3.977843 2.190250 2.190564 3.978672 5.141160 5.408965 6.436660 7.728657 5.531300 8.709464 0.000000 4.578799 8.086649 3.495483 3.501859 1.107658 3.501544 3.969383 2.184790 3.969993 2.191433 3.982032 2.191551 5.931821 6.692361 8.796284 9.014689 8.552644 10.244053 4.350621 0.000000 4.684921 7.355864 3.500749 3.502725 3.501395 1.107946 3.979806 3.971059 2.187094 3.977044 2.190407 2.190083 5.226747 6.499244 8.182217 8.339407 7.616963 9.016840 4.350399 4.350347 0.000000 2.737263 4.530557 2.181834 2.200448 3.350136 3.981714 1.108022 2.756664 3.498921 2.777301 3.507886 4.325849 3.297188 3.296815 4.851105 5.762632 4.516110 6.997329 2.530561 4.162642 5.027657 0.000000 2.825051 3.974450 2.201258 2.191684 3.983996 3.379482 1.108940 3.498768 2.800220 3.500360 2.785569 4.343367 2.769936 3.127078 4.365362 5.323775 3.733197 6.259503 2.507785 5.025763 4.198721 1.790844 0.000000 2.596563 6.384061 2.172762 3.978220 2.205834 3.360881 3.484867 1.106760 2.759427 3.510745 4.328559 2.793149 4.026964 5.013035 7.400990 7.040450 7.502043 8.237840 5.022920 2.533630 4.178922 3.757496 4.342003 0.000000 2.607996 5.922681 2.173902 3.362888 2.205272 3.978691 2.761102 1.106871 3.485867 2.794121 4.329953 3.510365 3.984059 4.453188 6.659585 6.751172 6.713940 8.103747 4.181280 2.531500 5.023116 2.528279 3.771419 1.783165 0.000000 2.810917 4.911114 2.201519 3.378880 3.984020 2.193446 2.801420 3.498226 1.108141 4.342287 2.786068 3.501848 2.862166 4.187917 5.858188 5.847819 5.508446 6.513004 4.198125 5.026143 2.509922 3.808471 2.604913 3.768331 4.342913 0.000000 2.705996 5.855813 2.177608 3.980259 3.351933 2.205107 3.495340 2.754216 1.107294 4.325477 3.509144 2.783449 3.417936 4.869658 6.988324 6.546088 6.900318 7.364779 5.025882 4.165929 2.537296 4.332395 3.803380 2.524097 3.754358 1.786625 0.000000 5.375727 8.118128 3.985917 2.194887 2.196134 3.365186 3.504095 3.505531 4.334856 1.108403 2.785751 2.780656 6.357097 6.912813 8.482370 9.342627 7.818827 10.458087 2.525694 2.528939 4.187336 3.791342 4.354016 4.367697 3.807994 5.064060 5.052165 0.000000 4.468962 7.077445 3.372658 2.194634 2.196476 3.984634 2.783181 2.789276 4.337777 1.108615 3.505091 3.504035 5.502953 5.773706 7.392640 8.248930 6.934031 9.508717 2.520221 2.521359 5.031003 2.564970 3.788412 3.804634 2.588475 5.070346 5.047708 1.784721 0.000000 4.560741 6.206939 3.364732 2.196801 3.985154 2.196078 2.786261 4.327912 2.783587 3.506012 1.108961 3.506525 4.712536 5.528455 6.629691 7.482209 5.720916 8.147498 2.523923 5.033750 2.522631 3.802998 2.573947 5.045350 5.047483 2.573460 3.801787 3.797595 4.359331 0.000000 5.424492 7.685494 3.985564 2.194747 3.375272 2.195759 3.505641 4.336157 3.505266 2.788110 1.108340 2.790232 5.972139 6.793866 8.099314 8.953703 7.212160 9.755850 2.522675 4.202099 2.524274 4.362171 3.792352 5.062382 5.063004 3.793868 4.366371 2.577294 3.796986 1.784149 0.000000 5.369700 8.609874 3.987312 3.367379 2.196363 2.195108 4.336982 3.505725 3.505103 2.781202 2.787395 1.108530 6.398695 7.446694 9.328159 9.647902 8.793377 10.611123 4.189660 2.529156 2.525459 5.051216 5.065235 3.807594 4.367438 4.355826 3.798340 2.566427 3.791387 3.798575 2.580162 0.000000 4.454589 8.001758 3.373348 3.985399 2.196246 2.194525 4.338629 2.788352 2.784149 3.503860 3.505653 1.108335 5.581997 6.806606 8.955542 8.823500 8.691632 9.790198 5.031914 2.522149 2.520073 5.048505 5.070589 2.586640 3.802911 3.788975 2.572129 3.791115 4.359240 4.358893 3.799193 1.785105 0.000000 2.154943 2.726310 2.607444 4.162569 5.097331 4.118880 2.859817 4.095137 2.793637 5.230294 4.274281 5.195869 1.106231 2.173533 3.783261 3.711785 3.768137 4.492930 4.727845 6.097251 4.661405 3.393632 2.274659 4.445115 4.476479 2.188612 3.290609 6.171468 5.566378 3.916871 5.371996 6.142309 5.508923 0.000000 2.080423 2.760728 3.294740 5.484756 5.745933 5.156720 4.075749 4.416877 3.620680 6.227500 5.680749 5.941040 1.106858 2.187560 4.195083 3.018807 4.780803 3.935259 6.182590 6.574529 5.677749 4.359805 3.817984 4.394478 4.667661 3.313231 3.599867 7.251729 6.448433 5.508743 6.781448 7.004435 5.963788 1.787848 0.000000 2.678211 2.170059 3.904174 5.620178 6.087472 6.334406 4.077008 4.699824 5.015873 6.202624 6.437326 6.855516 2.178527 1.115067 3.079675 2.604373 4.018681 4.116373 6.050420 6.778307 7.158097 3.683500 3.965914 4.991789 4.351861 4.947094 5.296093 7.296632 5.982243 6.391056 7.499846 7.866204 7.101456 3.090922 2.543075 0.000000 2.732675 2.124080 3.343997 4.351312 5.486253 5.513168 2.875891 4.404833 4.441805 5.215995 5.236395 6.217167 2.163318 1.103623 2.505426 3.374588 2.753495 4.635902 4.571609 6.325562 6.367162 2.498897 2.523776 5.035690 4.162700 4.256587 5.072769 6.238352 5.043469 5.077660 6.254161 7.107132 6.716031 2.501271 3.086336 1.777995 0.000000 5.820323 2.106356 6.628746 7.477088 8.959129 8.434475 6.153881 7.882386 7.286496 8.613619 8.057997 9.455578 4.558507 3.404801 1.105354 2.544489 2.162220 2.731775 7.453947 9.863447 9.036902 5.949632 5.362717 8.378805 7.716584 6.660978 7.827308 9.550211 8.493236 7.496234 9.041636 10.325564 9.913103 4.568349 4.829504 3.906634 3.585403 0.000000 5.100075 2.163933 5.870214 6.623504 7.982895 7.935324 5.281184 6.905908 6.854706 7.561617 7.503202 8.732166 4.174948 2.701477 1.119930 2.946127 2.188912 3.888606 6.572194 8.786100 8.713437 4.798074 4.721191 7.491799 6.537755 6.470708 7.450419 8.523956 7.255874 7.149535 8.468765 9.590365 9.242565 4.429244 4.700301 2.955233 2.535224 1.782015 0.000000 4.000042 2.105274 5.343673 7.301458 7.784242 7.402765 5.776119 6.372373 5.902707 8.088376 7.713615 8.179720 2.889115 2.516822 3.400772 1.106033 4.614760 2.164155 7.794008 8.555037 7.955748 5.731915 5.367832 6.399008 6.319144 5.506159 5.938594 9.155453 8.089484 7.430138 8.820798 9.237524 8.244309 3.527371 2.341342 2.449007 3.585572 3.618200 3.794161 0.000000 5.086413 2.163689 6.347839 7.957646 8.709564 8.549268 6.425754 7.333706 7.144849 8.768066 8.600302 9.307488 4.020142 2.945889 2.691607 1.120154 4.202841 2.190077 8.247854 9.458382 9.206498 6.132492 5.966848 7.534172 7.066590 6.752695 7.357500 9.834545 8.586324 8.286601 9.681849 10.324545 9.511320 4.602814 3.854420 2.722348 3.708546 2.659586 2.744411 1.780633 0.000000 6.152768 3.473480 6.428315 6.374775 8.373742 7.854339 5.418444 7.663433 7.099631 7.625194 7.043339 8.897814 5.162930 4.130797 2.190745 4.632428 1.106301 5.021779 6.008981 9.307623 8.496356 5.197171 4.556263 8.431785 7.506376 6.507635 7.927720 8.385382 7.484709 6.431012 7.847525 9.571424 9.599964 4.855393 5.866484 4.875825 3.617547 2.507032 2.506457 5.527862 4.843223 0.000000 5.363199 2.777199 5.645005 5.896241 7.812620 6.843536 4.884097 7.070934 5.992357 7.280025 6.220700 8.065634 4.174457 3.584675 2.182112 3.984612 1.104053 4.154320 5.749274 8.836323 7.330378 5.007939 3.853061 7.720246 7.153082 5.216793 6.751427 8.060773 7.381943 5.469113 7.099634 8.785744 8.671825 3.614019 4.752908 4.572541 3.373539 2.499823 3.105721 4.736406 4.594557 1.797563 0.000000 4.523999 2.817273 4.663424 4.679291 6.602480 6.134050 3.641005 5.904910 5.383447 5.924221 5.389590 7.128045 3.707463 2.902698 2.204289 4.268380 1.105873 5.008902 4.457292 7.553029 6.842995 3.495194 2.792716 6.695233 5.814344 4.891931 6.244419 6.737149 5.852147 4.883860 6.261279 7.829699 7.826253 3.371560 4.590490 3.789337 2.184945 3.098318 2.575463 4.879821 4.675747 1.785184 1.787123 0.000000 6.381954 3.477124 7.611596 9.343834 10.121218 9.414806 7.873866 8.777435 7.956763 10.319972 9.619538 10.384099 5.087033 4.615602 4.148776 2.189244 5.371895 1.106214 9.704031 10.957289 9.820497 7.881696 7.237495 8.822289 8.771754 7.329063 8.013761 11.347903 10.357689 9.122445 10.703968 11.407264 10.465622 5.367999 4.519948 4.723701 5.523506 3.638797 4.712014 2.502319 2.510180 6.040569 5.253084 6.069980 0.000000 5.553692 2.779325 6.566716 8.125583 9.101870 8.063534 6.762982 7.902324 6.686660 9.243517 8.214647 9.189115 4.124797 3.966042 3.601499 2.182372 4.422798 1.103985 8.477477 10.033438 8.374884 6.971204 6.000772 8.023184 8.069916 5.911931 6.836293 10.206376 9.426486 7.611982 9.268889 10.156830 9.332774 4.079637 3.658774 4.472808 4.799582 3.283426 4.493579 2.506709 3.107014 5.237445 4.019947 5.058656 1.797148 0.000000 6.410454 2.832583 7.431190 8.735757 9.933099 9.140694 7.344515 8.728281 7.820639 9.867913 9.061114 10.227636 5.003908 4.276553 2.937211 2.206236 3.975607 1.105160 8.908615 10.846479 9.579314 7.328800 6.552379 8.989330 8.704728 7.094575 8.118208 10.841723 9.884533 8.450865 10.099384 11.174495 10.492895 5.046875 4.792456 4.665345 4.914633 2.154296 3.662935 3.100975 2.575155 4.489256 3.820515 4.858915 1.784269 1.785682 0.000000 C16H29NO 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 0 222.1772999999999 AuxInfo=1/0/N:17,18,15,16,14,13,10,11,12,7,8,9,4,5,6,3,2,1/E:(1,2)(3,4)(7,8,9)(10,11,12)(13,14,15)/rA:47ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1;s2s13;s2;s2;s15;s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8936376 0.1905026 0.1789483 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= 13861 NPrTT= 68361 LenC2= 12456 LenP2D= 39713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.34D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -755.616619442749 -755.724214571106 -0.107595128358 -756.018805830420 -0.294591259313 -756.021698868855 -0.002893038436 -756.025723945837 -0.004025076982 -756.025755891250 -0.000031945413 -756.025775108374 -0.000019217125 -756.025959577564 -0.000184469190 -756.025960139114 -0.000000561550 -756.025960228515 -0.000000089401 -756.025960387959 -0.000000159444 -756.025960397082 -0.000000009122 -756.025960397259 -0.000000000177 -756.025960397346 -0.000000000087 -756.025960397360 -0.000000000014 -756.025960397 15 7.519415890894e+02 -4.654849761958e+03 1.698074023260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477137. IVT= 191836 IEndB= 191836 NGot= 939524096 MDV= 534872800 LenX= 534872800 LenY= 534815715 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411298875. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.61D+02 2.36D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.13D+01 3.83D-01. 141 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.83D-02 8.71D-03. 141 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.58D-06 1.53D-04. 57 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.74D-10 8.33D-07. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.01D-14 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 624 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.873 -3.740 164.758 1.449 -0.624 151.726 288.103 -3.493 271.305 2.319 1.363 259.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4360.100S 2017-11-20T17:08:40.000+01:00 -18.74041 -13.97863 -9.94158 -9.92359 -9.91306 -9.91294 -9.90545 -9.89608 -9.89503 -9.89332 -9.88407 -9.88344 -9.88287 -9.88227 -9.88080 -9.87868 -9.87758 -9.87725 -0.90762 -0.82596 -0.78009 -0.69144 -0.68900 -0.68688 -0.68071 -0.66492 -0.62180 -0.59518 -0.59390 -0.55473 -0.55164 -0.51907 -0.51771 -0.50005 -0.49638 -0.46238 -0.42726 -0.42305 -0.41390 -0.39675 -0.39615 -0.39542 -0.39163 -0.38507 -0.37253 -0.36977 -0.36534 -0.35345 -0.34943 -0.34249 -0.33835 -0.33694 -0.33137 -0.32693 -0.31321 -0.30726 -0.30264 -0.29276 -0.28803 -0.28419 -0.28149 -0.28052 -0.27912 -0.27755 -0.26129 -0.24667 -0.24064 -0.22604 -0.18694 -0.15200 0.05947 0.07349 0.08041 0.09049 0.09789 0.10346 0.10799 0.10917 0.11528 0.11948 0.12157 0.12365 0.13087 0.13330 0.13550 0.13799 0.14254 0.14789 0.15074 0.15787 0.16482 0.16925 0.16968 0.17669 0.17905 0.18136 0.18268 0.18891 0.19028 0.19335 0.19485 0.20014 0.20235 0.20504 0.20923 0.21109 0.21846 0.22324 0.22478 0.22601 0.23200 0.23388 0.23945 0.24460 0.24721 0.26832 0.27369 0.27559 0.28110 0.28250 0.28711 0.29436 0.30366 0.30554 0.30993 0.31678 0.32320 0.32808 0.34394 0.34527 0.35827 0.36325 0.36860 0.37894 0.38974 0.39117 0.40208 0.40628 0.40939 0.42054 0.43593 0.44975 0.45283 0.46153 0.46602 0.46795 0.47408 0.47704 0.48742 0.49873 0.50249 0.50583 0.51090 0.52105 0.52904 0.53680 0.54555 0.55409 0.57273 0.61162 0.63380 0.69075 0.69491 0.72641 0.72953 0.74933 0.75685 0.79744 0.79990 0.81622 0.83454 0.84993 0.87724 0.90509 0.91239 0.92573 0.94321 0.94865 0.95068 0.96020 0.97814 0.99482 1.00820 1.03020 1.03994 1.04888 1.05831 1.06491 1.06780 1.08007 1.08411 1.08984 1.10248 1.10509 1.11938 1.12728 1.13884 1.15021 1.17749 1.18915 1.19190 1.20106 1.21943 1.22891 1.24029 1.25623 1.26236 1.27025 1.28837 1.31938 1.33628 1.37314 1.39015 1.39413 1.44519 1.49504 1.49993 1.51866 1.55540 1.85721 22.44081 22.50332 22.55217 22.56285 22.59670 22.60313 22.60530 22.63869 22.65122 22.66705 22.68258 22.68377 22.68630 22.69732 22.70308 22.71415 31.54916 41.62710 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 O N 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 H -0.308665 -0.109189 0.374215 -0.099770 -0.088880 -0.089676 -0.511217 -0.544901 -0.508333 -0.447979 -0.448527 -0.448292 -0.290965 -0.387124 -0.324676 -0.324305 -0.675455 -0.673681 0.195538 0.199582 0.196123 0.205014 0.202841 0.216066 0.214632 0.197936 0.213256 0.195072 0.193486 0.191175 0.197116 0.194416 0.194437 0.192779 0.204788 0.211956 0.222214 0.202629 0.187993 0.210024 0.187916 0.205563 0.225862 0.210425 0.205952 0.225758 0.206873 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 O N C C C C C C C C C C C C C C C C -0.308665 -0.109189 0.374215 0.095768 0.110702 0.106447 -0.103362 -0.114203 -0.097141 -0.059422 -0.060236 -0.059439 0.106603 0.047045 0.065946 0.073635 -0.033604 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