Gaussian 09 GINC-KIMIK2070 CBGUSER 000210729 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:16,19,8,17,18,6,7,14,15,4,5,12,13,9,10,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,16.3/rA:45NNCCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s3;s2s9;s2s10;s11;s11;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23180.inp" -scrdir="/scratch/" chk=000210729.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210729 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 9 10 12 13 16 4 5 11 6 20 21 7 22 23 8 24 25 8 26 27 28 29 12 30 31 13 32 33 14 15 34 35 36 37 17 38 18 39 40 41 42 19 43 19 44 45 1.5072 1.5003 1.5002 1.5007 1.5007 1.4938 1.5577 1.5577 1.5423 1.5334 1.1078 1.1073 1.5334 1.1073 1.1078 1.5336 1.1098 1.1048 1.5336 1.1048 1.1098 1.106 1.1053 1.5427 1.1133 1.111 1.5427 1.111 1.1133 1.4037 1.4037 1.1116 1.1104 1.1104 1.1116 1.3977 1.0899 1.3977 1.09 1.0997 1.1017 1.1017 1.3976 1.0885 1.3975 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 12 12 13 1 1 1 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 12 12 30 1 1 1 13 13 32 3 3 14 2 2 2 9 9 34 2 2 2 10 10 36 11 11 17 11 11 18 2 2 2 40 40 41 14 14 19 15 15 19 17 17 18 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 13 16 16 4 5 11 5 11 11 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 15 15 9 34 35 34 35 35 10 36 37 36 37 37 17 38 38 18 39 39 40 41 42 41 42 42 19 43 43 19 44 44 18 45 45 113.8201 113.8347 108.1878 109.6486 110.3233 110.3231 109.5399 109.5637 111.057 107.1226 109.74 109.7334 112.643 110.5002 108.3044 109.1486 109.7619 106.2813 112.6446 108.3009 110.5049 109.7626 109.1503 106.2757 111.2547 109.2732 109.8367 109.386 110.3051 106.6703 111.2545 109.8377 109.2751 110.3046 109.3847 106.6694 109.9463 110.1881 110.1246 110.1881 110.1241 106.209 108.8574 112.579 109.1394 109.6019 109.1207 107.4856 108.8597 109.1404 112.579 109.1148 109.6009 107.489 120.8275 120.824 118.314 109.4721 112.9091 108.0571 109.5882 109.2263 107.5051 109.477 108.055 112.9094 109.2234 109.5866 107.5061 120.9036 120.2558 118.8406 120.904 120.257 118.839 115.1 108.9032 108.9024 108.3686 108.3686 106.894 120.2343 119.8002 119.9654 120.2334 119.7976 119.9689 119.4071 120.2946 120.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 4 4 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 3 3 15 15 3 3 14 14 11 11 38 38 11 11 39 39 14 14 43 43 15 15 44 44 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 5 11 4 5 11 12 30 31 12 30 31 13 32 33 13 32 33 9 34 35 9 34 35 10 36 37 10 36 37 40 41 42 40 41 42 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 14 15 14 15 14 15 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 17 38 17 38 18 39 18 39 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 45 59.1231 176.3601 -62.2546 -176.2633 -59.0263 62.3591 -169.6855 68.5814 -50.6779 62.7251 -59.0081 -178.2674 169.7012 50.6988 -68.5653 -62.7177 178.2799 59.0158 58.9743 -63.4012 177.8324 -179.3234 58.3012 -60.4653 -58.9686 -177.8249 63.4086 179.3289 60.4726 -58.2939 -60.648 177.4654 61.2379 60.6541 -61.2325 -177.4601 62.9386 -59.4329 -175.4694 -55.8208 -178.1923 65.7711 -174.893 62.7355 -53.301 -62.9244 175.4843 59.454 55.8196 -65.7717 178.198 174.896 53.3047 -62.7256 88.9403 -88.888 -32.3201 149.8517 -149.7739 32.3978 57.8698 -63.0151 -179.7079 -179.0011 60.1139 -56.5789 -62.8912 176.2239 59.5311 -57.8665 179.7114 63.018 62.8915 -59.5307 -176.2241 178.9961 56.5739 -60.1195 -56.0654 65.5756 -177.5852 64.7533 -173.6057 -56.7665 -178.2169 -56.5758 60.2634 56.0633 -65.5778 177.5833 178.2154 56.5744 -60.2645 -64.7568 173.6022 56.7633 -61.0045 63.3329 -179.136 62.5222 -173.1403 -55.6093 179.9762 -55.6863 61.8448 60.9919 179.1221 -63.3482 -179.9898 -61.8596 55.6701 -62.5357 55.5945 173.1242 -178.5326 1.4237 -0.6509 179.3053 178.5301 -1.4285 0.6484 -179.3102 0.2548 -179.8481 -179.702 0.1951 -0.2497 179.8526 179.7095 -0.1882 0.1589 -179.9888 -179.7381 0.1143 -0.1614 179.9863 179.7361 -0.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 69112 LenC2= 12866 LenP2D= 41579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.47D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00451 0.00479 0.00516 0.00532 0.00651 0.00668 0.00716 0.00762 0.01124 0.01417 0.01859 0.01979 0.02057 0.02088 0.02091 0.02107 0.02120 0.02121 0.02121 0.02123 0.02151 0.02543 0.03627 0.03813 0.03998 0.04090 0.04409 0.04687 0.04772 0.04781 0.04990 0.05293 0.05317 0.05479 0.05623 0.05703 0.05950 0.06047 0.06361 0.06830 0.06879 0.07188 0.07784 0.07840 0.07953 0.08086 0.08108 0.08167 0.08398 0.08561 0.08694 0.08820 0.08855 0.08883 0.08948 0.09329 0.09882 0.12004 0.12233 0.12556 0.13982 0.14476 0.15386 0.15731 0.15970 0.16000 0.16000 0.16000 0.16027 0.16054 0.16070 0.16299 0.16488 0.17751 0.20289 0.21169 0.21982 0.22010 0.23437 0.24428 0.24842 0.26192 0.26873 0.27159 0.27564 0.27899 0.28493 0.28654 0.28717 0.29925 0.30636 0.31003 0.31999 0.32254 0.32283 0.32304 0.32418 0.32436 0.32536 0.32558 0.32565 0.32624 0.32651 0.32802 0.32856 0.32881 0.33040 0.33124 0.33145 0.33159 0.33209 0.33399 0.33447 0.33492 0.33638 0.34609 0.34913 0.34982 0.35032 0.35141 0.37543 0.38648 0.41911 0.42375 0.45322 0.45822 0.46037 0.47537 RFO step: Lambda= 0.00000000D+00. 1 2 0.00018136 0.00000001 0.00000001 0.00000000 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 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 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 2.87530 2.81011 2.81009 2.79642 2.79645 2.78546 2.95501 2.95478 2.94491 2.92150 2.08665 2.09489 2.92135 2.09490 2.08659 2.91858 2.09179 2.09359 2.91863 2.09359 2.09175 2.09831 2.09252 2.90815 2.10823 2.08407 2.90829 2.08416 2.10820 2.68818 2.68825 2.11985 2.09166 2.09166 2.11987 2.66884 2.06887 2.66875 2.06885 2.11762 2.08834 2.08832 2.66992 2.07172 2.66993 2.07172 2.07069 2.02276 2.02337 1.90256 1.91931 1.96546 1.96530 1.90866 1.90914 1.92670 1.84334 1.93734 1.93674 1.97393 1.95183 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2.92150 2.08664 2.09490 2.92136 2.09491 2.08658 2.91857 2.09178 2.09360 2.91862 2.09359 2.09175 2.09831 2.09251 2.90816 2.10824 2.08407 2.90828 2.08416 2.10821 2.68816 2.68824 2.11987 2.09165 2.09164 2.11989 2.66883 2.06886 2.66874 2.06884 2.11763 2.08833 2.08832 2.66990 2.07171 2.66991 2.07172 2.07069 2.02278 2.02338 1.90260 1.91935 1.96550 1.96535 1.90864 1.90909 1.92672 1.84333 1.93738 1.93676 1.97391 1.95183 1.86771 1.90464 1.91293 1.84804 1.97408 1.86747 1.95218 1.91245 1.90495 1.84787 1.94315 1.90318 1.90874 1.90558 1.92575 1.87607 1.94273 1.90894 1.90350 1.92563 1.90560 1.87611 1.92808 1.90801 1.92623 1.90792 1.92641 1.86602 1.92596 1.95346 1.91440 1.89548 1.88624 1.88663 1.92602 1.91442 1.95336 1.88628 1.89538 1.88673 2.11962 2.11900 2.04199 1.93123 1.94422 1.89769 1.89867 1.90581 1.88536 1.93125 1.89775 1.94422 1.90573 1.89875 1.88527 2.12338 2.09555 2.06419 2.12347 2.09547 2.06418 1.97859 1.91443 1.91457 1.88427 1.88430 1.88516 2.10095 2.08711 2.09513 2.10087 2.08709 2.09522 2.07569 2.10377 2.10373 1.00477 3.01568 -1.13161 -3.01479 -1.00388 1.13202 -2.93704 1.23311 -0.86086 1.02566 -1.08739 3.10183 2.93748 0.86122 -1.23282 -1.02552 -3.10179 1.08737 1.00098 -1.11349 3.09398 -3.07486 1.09386 -0.98185 -1.00083 -3.09378 1.11377 3.07492 0.98196 -1.09367 -1.09074 3.08489 1.01695 1.09172 -1.01583 -3.08377 1.04689 -1.11180 -3.12810 -1.00577 3.11873 1.10243 -3.10631 1.01819 -0.99812 -1.04605 3.12959 1.11345 1.00630 -1.10124 -3.11739 3.10725 0.99971 -1.01644 1.53375 -1.52854 -0.58567 2.63523 -2.62987 0.59104 1.01386 -1.08978 -3.13669 -3.08492 1.09463 -0.95228 -1.06847 3.11108 1.06417 -1.01457 3.13628 1.08903 1.06724 -1.06509 -3.11234 3.08339 0.95106 -1.09619 -0.93899 1.16122 -3.07428 1.16323 -3.01974 -0.97206 -3.06176 -0.96155 1.08613 0.93915 -1.16111 3.07434 3.06181 0.96154 -1.08620 -1.16321 3.01971 0.97197 -1.02384 1.11739 -3.11197 1.12340 -3.01856 -0.96472 -3.11707 -0.97585 1.07798 1.02356 3.11173 -1.11773 3.11687 -1.07815 0.97558 -1.12353 0.96464 3.01837 -3.07257 0.08119 -0.00694 -3.13636 3.07258 -0.08117 0.00692 3.13636 0.00363 -3.13619 3.13327 -0.00655 -0.00359 3.13618 -3.13324 0.00653 0.00001 -3.13949 3.13982 0.00032 -0.00003 3.13947 -3.13979 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000004 0.000746 0.000181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069118e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 9 10 12 13 16 4 5 11 6 20 21 7 22 23 8 24 25 8 26 27 28 29 12 30 31 13 32 33 14 15 34 35 36 37 17 38 18 39 40 41 42 19 43 19 44 45 1.5215 1.487 1.487 1.4798 1.4798 1.474 1.5637 1.5636 1.5584 1.546 1.1042 1.1086 1.5459 1.1086 1.1042 1.5444 1.1069 1.1079 1.5445 1.1079 1.1069 1.1104 1.1073 1.5389 1.1156 1.1028 1.539 1.1029 1.1156 1.4225 1.4226 1.1218 1.1069 1.1069 1.1218 1.4123 1.0948 1.4122 1.0948 1.1206 1.1051 1.1051 1.4129 1.0963 1.4129 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 12 12 13 1 1 1 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 12 12 30 1 1 1 13 13 32 3 3 14 2 2 2 9 9 34 2 2 2 10 10 36 11 11 17 11 11 18 2 2 2 40 40 41 14 14 19 15 15 19 17 17 18 1 1 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 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111.3966 109.1921 108.7923 108.0181 121.6603 120.0664 118.2697 121.6655 120.0618 118.2691 113.365 109.6882 109.6956 107.9613 107.9629 108.0118 120.3753 119.5819 120.0427 120.3714 119.5808 120.0478 118.928 120.5372 120.5347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 4 4 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 3 3 15 15 3 3 14 14 11 11 38 38 11 11 39 39 14 14 43 43 15 15 44 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 5 11 4 5 11 12 30 31 12 30 31 13 32 33 13 32 33 9 34 35 9 34 35 10 36 37 10 36 37 40 41 42 40 41 42 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 14 15 14 15 14 15 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 17 38 17 38 18 39 18 39 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 57.5679 172.7876 -64.8349 -172.7404 -57.5208 64.8567 -168.2849 70.6466 -49.3291 58.7639 -62.3045 177.7198 168.311 49.3496 -70.6298 -58.7562 -177.7175 62.303 57.3596 -63.7917 177.2794 -176.1755 62.6731 -56.2558 -57.3508 -177.2678 63.8078 176.1794 56.2624 -62.662 -62.4911 176.7544 58.2709 62.5476 -58.2069 -176.6905 59.9892 -63.6957 -179.2206 -57.6238 178.6914 63.1664 -177.9735 58.3417 -57.1833 -59.9403 179.3066 63.791 57.6544 -63.0987 -178.6143 178.0269 57.2738 -58.2419 87.8718 -87.586 -33.5615 150.9807 -150.6838 33.8584 58.0889 -62.4415 -179.7202 -176.7529 62.7168 -54.5619 -61.2204 178.2493 60.9706 -58.1297 179.6968 62.3987 61.1502 -61.0234 -178.3215 176.6655 54.4919 -62.8062 -53.8005 66.5331 -176.1441 66.6489 -173.0175 -55.6947 -175.4257 -55.0921 62.2307 53.8098 -66.5267 176.1476 175.428 55.0914 -62.2343 -66.6478 173.0156 55.69 -58.6654 64.0187 -178.3034 64.3627 -172.9532 -55.2754 -178.602 -55.9179 61.76 58.6494 178.2895 -64.0386 178.5905 -61.7694 55.9025 -64.3698 55.2703 172.9421 -176.0464 4.6506 -0.3968 -179.6998 176.0471 -4.6495 0.3959 179.6993 0.2077 -179.6898 179.5228 -0.3747 -0.2059 179.6889 -179.5214 0.3735 0.0001 -179.8803 179.8971 0.0167 -0.001 179.8794 -179.8954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:16,19,8,17,18,6,7,14,15,4,5,12,13,9,10,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,16.3/rA:45NNCCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s3;s2s9;s2s10;s11;s11;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908599 0.000000 1.507188 4.362244 0.000000 2.503687 5.227954 1.557684 0.000000 2.504052 5.228262 1.557681 2.506288 0.000000 3.037259 5.550797 2.572289 1.533364 2.940447 0.000000 3.037605 5.551137 2.572315 2.940468 1.533372 2.511711 0.000000 3.645842 6.246798 3.025687 2.531436 2.531442 1.533619 1.533622 0.000000 1.500255 2.485036 2.519682 2.984805 3.873019 3.640263 4.399575 4.680124 0.000000 1.500237 2.485112 2.519875 3.872816 2.984574 4.398511 3.639099 4.678936 2.430336 0.000000 2.514120 4.839894 1.542324 2.535352 2.535247 3.914819 3.914771 4.401512 3.038126 3.039436 0.000000 2.475201 1.500722 3.846076 4.296453 4.961125 4.550524 5.184043 5.523660 1.542653 2.888312 4.492786 0.000000 2.475228 1.500714 3.846246 4.960590 4.296878 5.182810 4.550208 5.522778 2.888273 1.542662 4.493662 2.453341 0.000000 3.350564 5.325687 2.562790 2.896058 3.798327 4.413701 5.053131 5.224122 3.260049 4.061648 1.403671 4.760961 5.347052 0.000000 3.350053 5.324576 2.562741 3.798700 2.896275 5.053368 4.413830 5.224509 4.059337 3.260609 1.403664 5.345274 4.761257 2.410309 0.000000 4.279653 1.493781 5.772470 6.539613 6.540166 6.654926 6.655520 7.323022 3.817324 3.817374 6.331032 2.457792 2.457782 6.787132 6.786204 0.000000 4.575154 6.180910 3.853149 4.263725 4.922045 5.791979 6.293445 6.540179 4.384425 5.010574 2.436991 5.784177 6.276481 1.397656 2.787537 7.613792 0.000000 4.574794 6.179939 3.853150 4.922432 4.263846 6.293722 5.792068 6.540534 5.008084 4.385551 2.437019 6.274497 5.784917 2.787559 1.397689 7.612947 2.413356 0.000000 5.084850 6.572736 4.364347 5.115506 5.115335 6.610456 6.610337 7.113748 5.149927 5.151915 2.822308 6.472580 6.474094 2.423584 2.423569 8.000758 1.397564 1.397526 0.000000 2.756149 5.072856 2.205034 1.107778 3.487244 2.166274 3.956036 3.484935 2.631183 4.186344 2.808544 3.951607 5.130141 2.670611 4.200908 6.350681 4.000719 5.151195 5.076774 0.000000 3.450468 6.236261 2.176219 1.107307 2.761437 2.173821 3.337474 2.800234 3.964917 4.682627 2.697373 5.353867 5.910143 2.922412 3.834114 7.590646 4.131564 4.820581 4.947430 1.772312 0.000000 3.450710 6.236502 2.176172 2.761390 1.107310 3.337450 2.173838 2.800254 4.682494 3.965035 2.697211 5.910357 5.354443 3.833210 2.923187 7.591115 4.819739 4.132079 4.947191 3.778843 2.553286 0.000000 2.756842 5.073543 2.205085 3.487275 1.107770 3.956047 2.166297 3.484949 4.186473 2.631346 2.808401 5.130985 3.952786 4.200709 2.670436 6.351810 5.150893 4.000496 5.076465 4.362553 3.778887 1.772244 0.000000 2.705064 4.790703 2.836238 2.169370 3.350903 1.109774 2.787155 2.171049 3.160324 4.037463 4.265136 3.747896 4.518964 4.781575 5.397620 5.756126 6.178230 6.667061 7.004190 2.494277 3.087612 4.022196 4.192258 0.000000 4.025163 6.391707 3.524864 2.172904 3.945864 1.104798 3.477411 2.179106 4.373075 5.443619 4.704084 5.238985 6.169038 4.957981 5.917594 7.430956 6.291217 7.073154 7.238311 2.477394 2.505638 4.162936 5.002062 1.776404 0.000000 4.025613 6.392224 3.524886 3.945865 2.172919 3.477401 1.104793 2.179099 5.444640 4.371982 4.704000 6.170471 5.238946 5.917194 4.958207 7.431885 7.072704 6.291355 7.238107 5.002043 4.162932 2.505666 2.477405 3.797396 4.328434 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2.810966 2.806804 5.128303 4.354659 5.176506 4.859517 6.475458 6.161644 0.000000 3.472769 5.464338 2.810778 4.216983 2.634209 5.259723 4.076693 5.171070 4.516618 3.141546 2.186906 5.643692 4.616282 3.428360 1.094787 6.841035 3.904779 2.158121 3.429688 4.809211 4.292850 2.803492 2.010427 5.545621 6.214291 4.436146 4.377708 5.342911 6.141979 4.347382 5.123283 2.801134 2.801535 6.154956 6.467896 4.851117 5.170197 4.351226 0.000000 4.588603 2.176822 6.103424 6.724032 6.725421 6.505213 6.506280 7.051550 4.231043 4.231271 6.909268 2.795227 2.795516 7.443664 7.439438 1.120595 8.383124 8.379331 8.823027 6.681228 7.808143 7.809203 6.685065 5.499318 7.243025 7.244714 5.500653 8.122226 7.130449 4.758132 4.883706 4.884046 4.758332 2.638367 3.101313 3.101943 2.638541 7.369670 7.361953 0.000000 4.908295 2.119317 6.382489 7.316983 7.006769 7.424591 7.112844 7.920737 4.598372 4.100465 6.843956 3.408885 2.698852 7.384631 7.079608 1.105100 8.082711 7.804061 8.285209 7.284013 8.333722 8.069722 6.727118 6.550958 8.279967 7.796674 6.177366 8.920579 8.182011 4.752360 5.498122 4.760316 4.247321 3.783389 3.668943 2.435940 3.118309 7.528435 6.983047 1.800206 0.000000 4.908677 2.119406 6.382719 7.006280 7.318086 7.113251 7.425747 7.921616 4.100920 4.598501 6.843890 2.699617 3.408839 7.084675 7.379458 1.105093 7.808537 8.077796 8.284838 6.724583 8.069029 8.334538 7.286862 6.177892 7.796806 8.281400 6.552372 8.921337 8.183098 4.247566 4.760911 5.498244 4.752289 3.119487 2.436732 3.668624 3.783485 6.992503 7.519477 1.800219 1.788218 0.000000 5.400234 6.877883 4.773581 4.982160 5.969295 6.492642 7.291462 7.427303 5.023272 5.979810 3.460440 6.354950 7.135887 2.173739 3.906610 8.206259 1.096305 3.431267 2.179215 4.478768 4.893660 5.873083 6.251390 6.814045 6.855898 8.116940 7.614736 7.467527 8.462451 4.219019 4.966589 6.562002 5.370704 7.158779 6.413596 7.708447 7.899354 2.472055 5.001069 8.959569 8.688277 8.228792 0.000000 5.396826 6.871093 4.773133 5.971070 4.982129 7.292252 6.491785 7.428074 5.974795 5.018730 3.460476 7.129933 6.349331 3.906717 2.173682 8.198977 3.431301 1.096306 2.179278 6.253489 5.876878 4.897402 4.476202 7.613953 8.118673 6.855310 6.811367 7.469908 8.462747 5.364653 6.557827 4.963726 4.213003 7.894041 7.702037 6.407309 7.154296 5.001188 2.471968 8.953207 8.221023 8.680264 4.343705 0.000000 6.166631 7.504034 5.525550 6.286945 6.285824 7.803557 7.802598 8.360580 6.200600 6.201270 3.969149 7.450060 7.450565 3.446401 3.446307 8.827693 2.184054 2.184035 1.095762 6.156351 6.133067 6.132658 6.153710 8.143664 8.402827 8.401396 8.142671 8.360166 9.442471 5.336489 6.524550 6.525719 5.337270 8.335687 7.704271 7.704918 8.336334 4.332965 4.332876 9.680836 9.019729 9.019280 2.518478 2.518530 0.000000 0.4290880 0.3176748 0.2305061 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= 235 236 236 237 237 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 69112 LenC2= 12836 LenP2D= 41425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 236 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -771.448271331032 -771.561269825716 -0.112998494683 -771.797790920356 -0.236521094640 -771.798797257947 -0.001006337591 -771.804052527024 -0.005255269077 -771.804260556610 -0.000208029586 -771.804282607970 -0.000022051360 -771.804286837286 -0.000004229316 -771.805100752109 -0.000813914823 -771.805104265205 -0.000003513096 -771.805103829693 0.000000435512 -771.805104457996 -0.000000628303 -771.805104468613 -0.000000010617 -771.805104470941 -0.000000002328 -771.805104471051 -0.000000000110 -771.805104471056 -0.000000000005 -771.805104471 16 7.680145172186e+02 -4.867209805033e+03 1.789912829340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93127947e-01 -1.28742936e-01 4.17450582e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000928950 0.011053176 -0.000120651 -0.012695731 -0.012659166 0.000101924 0.008550709 -0.005094007 0.000065547 -0.001119886 0.001449581 0.002687048 -0.001098214 0.001483525 -0.002630173 -0.004686147 -0.001377253 0.005117058 -0.004612961 -0.001393940 -0.005195214 -0.005058061 -0.004777055 0.000010238 -0.006733148 -0.007097363 0.000777630 -0.006733764 -0.007068131 -0.000688417 -0.008085737 -0.009908711 0.000059308 0.007916419 0.010701146 -0.000968134 0.007892976 0.010756380 0.000820301 -0.000758180 0.000674313 0.007731690 -0.000702452 0.000564909 -0.007761221 0.013172085 0.012028899 -0.000069748 0.002396356 0.003045053 0.008587657 0.002413994 0.002889862 -0.008644565 0.007581376 0.007139316 -0.000010880 0.001737595 -0.003568848 -0.001147995 0.000439921 0.000410653 -0.001005929 0.000425177 0.000418233 0.001000351 0.001746033 -0.003530505 0.001210462 0.001342817 -0.000377979 -0.001058301 0.000991764 -0.000930767 0.001970965 0.001001776 -0.000971784 -0.001952286 0.001340976 -0.000370836 0.001080732 0.003100106 0.000253898 0.000012060 -0.001328320 -0.001096652 0.000010891 -0.000779988 0.000809689 -0.001602926 -0.003441670 0.003214176 -0.004102128 -0.003455657 0.003275299 0.004009892 -0.000786155 0.000820792 0.001609155 -0.002059686 -0.003542443 -0.002508660 0.000336259 -0.000292814 -0.001814146 0.000326590 -0.000266305 0.001820970 -0.002072523 -0.003505459 0.002544015 0.000263650 -0.000864756 0.002432567 0.000275153 -0.000900004 -0.002405344 -0.004731589 -0.009874112 0.000080935 -0.000626975 0.000479450 -0.002621075 -0.000645406 0.000529836 0.002603470 0.001869055 0.001838055 0.004587987 0.001899570 0.001764441 -0.004604423 0.004262942 0.003868208 -0.000020634 0.013172085 0.004384040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.811057708052 -771.811079243351 -0.000021535299 -771.811079289809 -0.000000046457 -771.811079324150 -0.000000034342 -771.811079333165 -0.000000009014 -771.811079333893 -0.000000000728 -771.811079333914 -0.000000000021 -771.811079333936 -0.000000000022 -771.811079334 8 7.676460126174e+02 -4.848788603587e+03 1.780901116000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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 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 -13.982427 -13.981066 -9.936397 -9.910016 -9.909998 -9.906755 -9.906722 -9.904770 -9.904487 -9.900047 -9.899969 -9.899361 -9.896405 -9.896384 -9.885538 -9.885518 -9.880808 -9.880026 -9.880014 -0.849654 -0.815620 -0.767377 -0.737274 -0.687982 -0.683528 -0.668783 -0.658217 -0.649783 -0.628678 -0.571226 -0.570078 -0.546892 -0.546184 -0.522304 -0.512156 -0.494754 -0.473621 -0.456394 -0.436714 -0.413586 -0.408760 -0.406403 -0.403300 -0.398780 -0.391059 -0.386197 -0.377788 -0.370233 -0.366967 -0.364304 -0.346419 -0.345939 -0.328259 -0.328142 -0.322462 -0.322405 -0.311693 -0.310488 -0.298184 -0.297821 -0.293728 -0.285938 -0.283926 -0.282950 -0.266715 -0.259029 -0.245081 -0.219098 -0.215224 -0.158075 -0.155249 -0.032284 -0.031352 0.066107 0.075698 0.094171 0.095072 0.096100 0.101106 0.106014 0.109069 0.112697 0.127325 0.130300 0.132687 0.135050 0.135566 0.137421 0.142511 0.151505 0.154104 0.155459 0.161693 0.162248 0.170311 0.175700 0.179863 0.183036 0.186872 0.189885 0.194320 0.199157 0.202481 0.203931 0.206404 0.215687 0.218659 0.223132 0.230275 0.235526 0.239009 0.242963 0.244334 0.253942 0.261987 0.267940 0.270874 0.276565 0.284135 0.291606 0.295142 0.305331 0.310608 0.314174 0.319098 0.322085 0.329937 0.338523 0.343580 0.351545 0.360643 0.362013 0.369338 0.373221 0.376112 0.387380 0.388317 0.394782 0.395259 0.409533 0.419106 0.419921 0.427809 0.437904 0.438477 0.446109 0.453085 0.461171 0.468349 0.484011 0.484821 0.493864 0.493967 0.513144 0.521237 0.531431 0.549999 0.551066 0.582296 0.586100 0.602064 0.603290 0.605307 0.633380 0.644136 0.672989 0.678471 0.707700 0.708410 0.739140 0.740101 0.785150 0.808304 0.823694 0.851876 0.865021 0.875565 0.887352 0.903769 0.917106 0.923330 0.938984 0.941398 0.956671 0.959402 0.985340 0.991107 1.006666 1.014382 1.020376 1.025265 1.037592 1.056614 1.068310 1.084020 1.097915 1.104617 1.109936 1.125073 1.129557 1.153152 1.156819 1.168844 1.178494 1.178619 1.189431 1.232060 1.233623 1.241751 1.252260 1.273299 1.291732 1.296503 1.332911 1.341786 1.409776 1.425006 1.473033 1.494316 1.530947 1.544728 1.555782 1.648728 22.346463 22.506345 22.537667 22.561924 22.582534 22.593027 22.594049 22.633730 22.641507 22.658141 22.665487 22.695967 22.698362 22.703088 22.718527 22.748181 22.792161 31.538965 31.601288 22.048674 22.049435 15.960061 15.957277 15.957836 15.956666 15.957005 15.957610 15.954820 15.955233 15.955333 15.956234 15.953546 15.954830 15.956066 15.957068 15.958521 15.957515 15.957900 1.641460 1.735352 1.517086 1.385412 1.493450 1.421697 1.550833 1.458656 1.572145 1.522190 1.407327 1.507113 1.401933 1.502503 1.486280 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220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15941 0.83080 0.82066 0.83692 1.02170 1.07670 0.90002 0.23233 0.26634 0.02665 1.15941 0.83090 0.83495 0.73010 1.00680 1.10444 0.89894 0.17935 0.26816 0.03798 1.17444 0.81378 0.72343 0.59962 0.78668 0.84829 0.89424 -0.15149 -0.03067 0.00128 1.17428 0.81412 0.71982 0.66668 0.89785 0.87769 0.88525 0.20394 0.13874 0.14704 1.17428 0.81412 0.71984 0.66660 0.89773 0.87671 0.88641 0.20370 0.13739 0.14850 1.17428 0.81421 0.72103 0.64033 0.89710 0.87562 0.88566 0.17016 0.08945 0.13139 1.17428 0.81421 0.72104 0.64029 0.89719 0.87636 0.88488 0.16981 0.09067 0.13044 1.17431 0.81426 0.72379 0.61923 0.91359 0.88346 0.85540 0.19451 0.15320 0.06108 1.17429 0.81412 0.72979 0.64714 0.88976 0.90506 0.84838 0.08837 0.15012 0.11264 1.17429 0.81412 0.72979 0.64721 0.89005 0.90746 0.84565 0.08880 0.15144 0.11107 1.17442 0.81386 0.75004 0.44195 0.81814 0.83999 0.91372 0.04109 0.05606 -0.27730 1.17434 0.81413 0.73027 0.64010 0.88847 0.89827 0.84200 0.10217 0.19043 0.11997 1.17434 0.81413 0.73026 0.64015 0.88819 0.89598 0.84454 0.10177 0.18857 0.12222 1.17437 0.81400 0.75080 0.55473 0.84083 0.84474 0.93259 0.14003 0.12134 0.17598 1.17437 0.81400 0.75083 0.55438 0.84081 0.84505 0.93233 0.13959 0.12237 0.17498 1.17430 0.81432 0.73526 0.68057 0.80815 0.91922 0.94802 0.10692 0.20043 0.22798 1.17441 0.81410 0.75228 0.54513 0.83566 0.84027 0.93053 0.15288 0.14541 0.08697 1.17441 0.81410 0.75227 0.54524 0.83572 0.84009 0.93069 0.15334 0.14354 0.08861 1.17441 0.81415 0.75432 0.53886 0.84487 0.84871 0.91157 0.19455 0.19251 -0.03025 0.51992 0.29163 0.51268 0.26941 0.51267 0.26945 0.51993 0.29148 0.51228 0.26975 0.51499 0.30035 0.51499 0.30032 0.51230 0.26975 0.51403 0.29802 0.51560 0.28730 0.51070 0.27284 0.51877 0.28448 0.51875 0.28440 0.51073 0.27271 0.50894 0.31175 0.51535 0.28035 0.51535 0.28034 0.50893 0.31175 0.51894 0.26539 0.51895 0.26556 0.50873 0.30642 0.51318 0.26490 0.51319 0.26484 0.51684 0.26088 0.51685 0.26086 0.51621 0.25682 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.171536 -0.051016 0.340405 -0.525427 -0.525291 -0.399234 -0.399146 -0.392807 -0.359672 -0.359887 0.428038 -0.400153 -0.400154 -0.349388 -0.348695 -0.615171 -0.277635 -0.278008 -0.243717 0.188450 0.217910 0.217881 0.188589 0.217966 0.184668 0.184692 0.217951 0.187948 0.197103 0.216460 0.196755 0.196853 0.216563 0.179316 0.204304 0.204311 0.179318 0.215675 0.215497 0.184849 0.221921 0.221972 0.222271 0.222298 0.226972 0.00000 -2.05633636e-01 -1.18339075e-01 3.94047803e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5227 -0.3008 0.0010 0.6030 -113.7108 -118.8274 -108.8059 1.3696 -0.0129 0.0804 0.0705 -5.0460 4.9754 1.3696 -0.0129 0.0804 -2.5613 1.7565 0.7605 20.3295 33.9694 0.0322 11.9655 13.1341 0.6044 -0.0290 -3697.4194 -2668.5456 -937.2103 35.9027 -4.9118 18.6554 8.0727 -4.5314 6.9446 -964.7864 -744.7513 -582.2999 1.9546 -1.5970 2.9377 0 -771.8110793 6.634E-9 6.335E-6 0.0524493,-3.7515725,3.6991232,1.0182896,-0.0095843,0.0597493 C01 [X(C17H26N2)] -0.2056336 -0.1183391 0.000394 @ 0.000024814 -0.000020716 -0.000000893 -0.000015683 -0.000008941 0.000001782 -0.000032979 0.000010742 -0.000000590 -0.000005355 -0.000000698 0.000005639 -0.000006690 0.000003873 -0.000008384 -0.000002011 -0.000002152 -0.000003751 -0.000001551 0.000000512 -0.000001691 -0.000004311 0.000001392 -0.000003580 -0.000004804 -0.000000039 0.000012885 -0.000003194 0.000002055 -0.000010910 0.000015743 0.000013957 0.000000666 0.000009166 0.000013268 0.000003878 0.000009709 0.000014842 -0.000002345 0.000001152 0.000001007 -0.000003121 0.000001744 0.000003804 0.000005075 0.000001117 0.000013511 0.000001472 -0.000000684 -0.000002329 -0.000002848 -0.000000502 0.000000754 0.000007247 -0.000006735 -0.000004055 0.000002764 -0.000001505 -0.000004438 -0.000005167 0.000003111 -0.000001188 -0.000004446 0.000003603 0.000001725 0.000001350 -0.000002239 0.000000965 0.000002862 0.000001693 -0.000001279 -0.000003558 -0.000000119 -0.000003793 -0.000002554 0.000000331 0.000000548 -0.000003908 0.000002090 0.000001125 -0.000001063 0.000003212 0.000001007 -0.000004060 0.000001353 0.000003091 -0.000004180 0.000000750 0.000001210 -0.000000280 0.000003259 -0.000008581 -0.000003431 0.000005250 -0.000006405 0.000002439 0.000001686 0.000003193 0.000003611 -0.000003076 -0.000007867 -0.000001364 0.000004964 -0.000008018 -0.000000810 0.000005829 -0.000003900 0.000003493 -0.000002343 -0.000005560 0.000000989 0.000000438 -0.000001121 -0.000001803 0.000001142 0.000003801 0.000003683 -0.000004105 -0.000004102 0.000000794 -0.000001746 -0.000001460 0.000004882 -0.000002197 -0.000003002 -0.000000043 -0.000000696 -0.000000215 0.000001590 0.000000024 0.000003959 0.000003891 0.000000344 -0.000000483 0.000003788 232.19529999999992 AuxInfo=1/0/N:16,19,8,17,18,6,7,14,15,4,5,12,13,9,10,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,16.3/rA:45NNCCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s3;s2s9;s2s10;s11;s11;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000210729 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:16,19,8,17,18,6,7,14,15,4,5,12,13,9,10,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,16.3/rA:45NNCCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s3;s2s9;s2s10;s11;s11;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23877.inp" -scrdir="/scratch/" chk=000210729-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210729 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000027 0.024665 0.008132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.4303917980 242 560 242 71 71 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 45 45 45 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 0 232.19529999999992 AuxInfo=1/0/N:16,19,8,17,18,6,7,14,15,4,5,12,13,9,10,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,16.3/rA:45NNCCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s3;s2s9;s2s10;s11;s11;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915296 0.000000 1.521543 4.399239 0.000000 2.517472 5.247140 1.563724 0.000000 2.517797 5.247933 1.563604 2.491272 0.000000 3.032197 5.484427 2.594624 1.545989 2.951342 0.000000 3.032287 5.484825 2.594609 2.951774 1.545914 2.537551 0.000000 3.633296 6.150511 3.058836 2.552008 2.551599 1.544449 1.544473 0.000000 1.487044 2.482788 2.550040 3.013583 3.887930 3.598492 4.369618 4.634282 0.000000 1.487034 2.482879 2.550519 3.887949 3.014279 4.369091 3.597870 4.633641 2.421372 0.000000 2.529035 4.916575 1.558380 2.573032 2.572397 3.964846 3.964441 4.478175 3.102756 3.103589 0.000000 2.484209 1.479802 3.878350 4.320344 4.971064 4.490827 5.130564 5.438729 1.538930 2.870111 4.554464 0.000000 2.484309 1.479815 3.878778 4.970660 4.321612 5.129867 4.491005 5.438382 2.870130 1.538998 4.555079 2.423908 0.000000 3.375029 5.408811 2.600969 2.972555 3.856707 4.492196 5.131285 5.335554 3.340192 4.127528 1.422522 4.835147 5.409676 0.000000 3.372039 5.404027 2.600566 3.858192 2.972725 5.131884 4.491692 5.336229 4.123286 3.336697 1.422563 5.405126 4.831302 2.425810 0.000000 4.305397 1.474004 5.816541 6.572433 6.573415 6.615405 6.615992 7.247707 3.813089 3.813102 6.390571 2.457609 2.457494 6.844400 6.839563 0.000000 4.598524 6.260681 3.906756 4.362479 5.008526 5.894132 6.395866 6.685780 4.461392 5.079767 2.475304 5.851634 6.336211 1.412292 2.810373 7.651839 0.000000 4.596310 6.256516 3.906483 5.010062 4.362136 6.396665 5.893365 6.686301 5.076202 4.458865 2.475358 6.332251 5.848474 2.810480 1.412239 7.647476 2.433827 0.000000 5.112554 6.653283 4.429929 5.224593 5.223533 6.728940 6.728073 7.279886 5.227825 5.228541 2.873392 6.537522 6.538059 2.451266 2.451179 8.031810 1.412859 1.412867 0.000000 2.819803 5.170368 2.224577 1.104210 3.484528 2.174431 3.981754 3.500608 2.732868 4.252929 2.831486 4.059981 5.207153 2.714739 4.243477 6.460946 4.059916 5.211078 5.148139 0.000000 3.457070 6.269320 2.165303 1.108571 2.698443 2.183786 3.306992 2.804085 4.020751 4.696250 2.748538 5.395074 5.916321 3.051736 3.902237 7.629991 4.300501 4.942493 5.116267 1.765860 0.000000 3.457182 6.270020 2.165023 2.697588 1.108575 3.305349 2.183371 2.802587 4.695661 4.021986 2.748288 5.916125 5.396579 3.899034 3.055180 7.630836 4.939812 4.302793 5.115880 3.710098 2.428621 0.000000 2.821270 5.172996 2.224698 3.484649 1.104178 3.981782 2.174568 3.500398 4.253881 2.735156 2.830211 5.209177 4.063376 4.241939 2.712793 6.463997 5.208945 4.057478 5.145669 4.384554 3.710532 1.765722 0.000000 2.687867 4.684969 2.850385 2.175355 3.371184 1.106926 2.825174 2.175787 3.069608 3.982792 4.288042 3.646799 4.443822 4.817701 5.445761 5.691912 6.225217 6.724612 7.066533 2.516125 3.092585 4.003121 4.243838 0.000000 4.027511 6.333733 3.542966 2.180176 3.948539 1.107881 3.502648 2.191369 4.343060 5.421483 4.750375 5.191160 6.123034 5.036301 5.993781 7.399404 6.398196 7.178625 7.362214 2.468308 2.519094 4.111590 5.016856 1.786012 0.000000 4.027686 6.334393 3.542999 3.949031 2.180256 3.502586 1.107881 2.191298 5.422027 4.342562 4.749870 6.123953 5.191654 5.992559 5.036114 7.400366 7.177129 6.397480 7.360947 5.017012 4.113470 2.519134 2.468234 3.843752 4.351016 0.000000 2.687959 4.685456 2.850347 3.371409 2.175514 2.825176 1.106907 2.175807 3.983654 3.068486 4.287622 4.444940 3.646693 5.446391 4.815768 5.692632 6.724806 6.223325 7.065637 4.243234 4.004373 3.092453 2.517172 2.662547 3.843806 1.786021 0.000000 4.408178 7.099891 3.495535 2.844640 2.844044 2.180152 2.180110 1.110375 5.407691 5.407300 4.686598 6.373589 6.373450 5.479151 5.481033 8.264690 6.750452 6.751970 7.316064 3.816339 2.645015 2.643152 3.815453 3.089294 2.491373 2.491201 3.089259 0.000000 4.361215 6.558767 4.049919 3.513651 3.513419 2.191299 2.191447 1.107313 5.286478 5.285582 5.527221 5.845658 5.845059 6.372334 6.372635 7.491076 7.743189 7.743413 8.356887 4.342571 3.829299 3.828014 4.342716 2.491480 2.551560 2.551645 2.491633 1.781712 0.000000 2.166757 2.758382 2.932741 3.556749 4.356553 4.460290 5.132100 5.488797 1.115630 2.719842 2.890388 2.169864 3.296577 2.847881 3.773875 4.100048 3.709859 4.462625 4.445292 3.149523 4.402008 5.054686 4.589553 4.086142 5.167410 6.144326 4.843357 6.148386 6.243590 0.000000 2.129010 3.419541 2.732291 2.573626 4.143283 3.091881 4.505271 4.393997 1.102843 3.385530 3.377121 2.153489 3.859304 3.343598 4.628305 4.602981 4.555523 5.570285 5.550510 1.998051 3.578696 4.804641 4.749087 2.623733 3.610327 5.607714 4.260348 5.099901 5.021940 1.795874 0.000000 2.129049 3.419676 2.733125 4.143555 2.574765 4.504353 3.090696 4.392828 3.385581 1.102889 3.378521 3.859292 2.153612 4.631926 3.341773 4.603004 5.573480 4.554368 5.551746 4.748570 4.805960 3.580792 2.001345 4.258897 5.606810 3.609291 2.621537 5.099192 5.020294 3.738676 4.231350 0.000000 2.166663 2.758437 2.933098 4.356887 3.556830 5.131931 4.459291 5.488173 2.719736 1.115609 2.891249 3.296547 2.169829 3.778890 2.843220 4.100050 4.467000 3.706414 4.446129 4.589373 5.055320 4.402988 3.150361 4.842966 6.144265 5.166329 4.084720 6.147969 6.242744 2.540975 3.738507 1.795954 0.000000 2.760069 2.158572 4.109322 4.325701 5.011200 4.100353 4.830050 4.984654 2.176841 3.308907 5.096907 1.121778 2.734131 5.484588 6.021822 2.769207 6.637346 7.089153 7.369282 4.171739 5.434009 5.980431 5.355403 3.096702 4.739276 5.799538 4.053035 5.999084 5.199971 3.092676 2.450942 4.106038 4.010158 0.000000 3.436071 2.113465 4.701589 4.971569 5.933532 5.204349 6.145447 6.314873 2.171091 3.860344 5.194182 1.106862 3.379955 5.196509 6.095983 2.671130 6.083775 6.870442 6.873620 4.486125 6.018188 6.815100 6.212889 4.369440 5.751220 7.168823 5.504489 7.213728 6.710870 2.460389 2.488922 4.898928 4.092092 1.803295 0.000000 3.436103 2.113517 4.702076 5.933281 4.972847 6.144671 5.204217 6.314306 3.860272 2.171090 5.194951 3.379973 1.106859 6.100751 5.192542 2.671081 6.874738 6.080397 6.874309 6.211162 6.815569 6.020073 4.489506 5.503236 7.167860 5.751383 4.368837 7.213446 6.709950 4.091977 4.898859 2.489034 2.460240 3.747603 4.207675 0.000000 2.760435 2.158587 4.110025 5.010806 4.327601 4.829216 4.101209 4.984523 3.309212 2.176976 5.097729 2.734268 1.121788 6.025938 5.481691 2.768972 7.092735 6.634972 7.369971 5.353115 5.980882 5.435897 4.176072 4.051584 5.798338 4.740620 3.097373 5.999199 5.199504 4.010428 4.106393 2.451046 3.092699 2.565052 3.747644 1.803241 0.000000 3.478066 5.472876 2.811552 2.632951 4.215285 4.077105 5.259312 5.169926 3.149096 4.523062 2.186928 4.624116 5.651118 1.094799 3.428408 6.849756 2.158185 3.904897 3.429770 2.012166 2.796519 4.287937 4.808151 4.380922 4.435632 6.212986 5.547388 5.339548 6.141525 2.810966 2.806804 5.128304 4.354659 5.176505 4.859517 6.475458 6.161644 0.000000 3.472769 5.464337 2.810778 4.216983 2.634208 5.259723 4.076693 5.171070 4.516618 3.141546 2.186906 5.643692 4.616281 3.428360 1.094787 6.841035 3.904779 2.158121 3.429688 4.809211 4.292850 2.803492 2.010427 5.545621 6.214291 4.436147 4.377708 5.342911 6.141979 4.347382 5.123283 2.801134 2.801535 6.154955 6.467896 4.851117 5.170197 4.351226 0.000000 4.588602 2.176822 6.103424 6.724032 6.725422 6.505212 6.506280 7.051550 4.231043 4.231270 6.909267 2.795227 2.795517 7.443664 7.439438 1.120594 8.383123 8.379331 8.823027 6.681228 7.808143 7.809203 6.685065 5.499318 7.243025 7.244714 5.500653 8.122226 7.130449 4.758132 4.883706 4.884046 4.758332 2.638367 3.101313 3.101942 2.638541 7.369670 7.361952 0.000000 4.908294 2.119317 6.382489 7.316983 7.006769 7.424591 7.112844 7.920737 4.598372 4.100465 6.843955 3.408885 2.698852 7.384632 7.079608 1.105100 8.082711 7.804061 8.285209 7.284013 8.333722 8.069722 6.727118 6.550958 8.279966 7.796674 6.177366 8.920579 8.182010 4.752360 5.498122 4.760315 4.247321 3.783388 3.668943 2.435940 3.118309 7.528435 6.983046 1.800206 0.000000 4.908676 2.119406 6.382718 7.006279 7.318086 7.113250 7.425747 7.921616 4.100920 4.598501 6.843889 2.699617 3.408839 7.084675 7.379458 1.105093 7.808536 8.077796 8.284838 6.724583 8.069029 8.334538 7.286862 6.177892 7.796806 8.281400 6.552372 8.921337 8.183098 4.247565 4.760911 5.498244 4.752289 3.119487 2.436732 3.668624 3.783485 6.992502 7.519476 1.800219 1.788218 0.000000 5.400235 6.877883 4.773582 4.982161 5.969295 6.492642 7.291462 7.427304 5.023272 5.979811 3.460441 6.354951 7.135887 2.173739 3.906610 8.206259 1.096305 3.431268 2.179215 4.478768 4.893661 5.873084 6.251390 6.814045 6.855898 8.116940 7.614736 7.467528 8.462451 4.219019 4.966589 6.562002 5.370704 7.158779 6.413596 7.708448 7.899354 2.472055 5.001069 8.959568 8.688277 8.228791 0.000000 5.396826 6.871093 4.773134 5.971070 4.982129 7.292252 6.491785 7.428074 5.974795 5.018730 3.460476 7.129933 6.349331 3.906717 2.173681 8.198977 3.431302 1.096306 2.179278 6.253489 5.876879 4.897402 4.476203 7.613953 8.118673 6.855311 6.811367 7.469908 8.462748 5.364652 6.557827 4.963726 4.213003 7.894040 7.702037 6.407309 7.154295 5.001188 2.471968 8.953206 8.221022 8.680264 4.343706 0.000000 6.166631 7.504033 5.525550 6.286945 6.285823 7.803557 7.802598 8.360580 6.200600 6.201270 3.969149 7.450060 7.450565 3.446401 3.446306 8.827693 2.184054 2.184034 1.095762 6.156351 6.133067 6.132658 6.153710 8.143664 8.402827 8.401396 8.142671 8.360166 9.442471 5.336489 6.524550 6.525719 5.337270 8.335687 7.704272 7.704918 8.336334 4.332965 4.332876 9.680836 9.019729 9.019280 2.518479 2.518529 0.000000 C17H26N2 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 0 232.19529999999992 AuxInfo=1/0/N:16,19,8,17,18,6,7,14,15,4,5,12,13,9,10,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,16.3/rA:45NNCCCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s3;s2s9;s2s10;s11;s11;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290880 0.3176748 0.2305061 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= 69112 LenC2= 12836 LenP2D= 41425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -771.463453179831 -771.571022699611 -0.107569519781 -771.803136447790 -0.232113748179 -771.804587380539 -0.001450932749 -771.810411233390 -0.005823852851 -771.810609718185 -0.000198484795 -771.810627176448 -0.000017458262 -771.811079407547 -0.000452231099 -771.811082969288 -0.000003561741 -771.811082423777 0.000000545512 -771.811083257341 -0.000000833564 -771.811083277926 -0.000000020585 -771.811083279403 -0.000000001477 -771.811083279558 -0.000000000155 -771.811083279590 -0.000000000032 -771.811083280 15 7.676459565259e+02 -4.848788511741e+03 1.780901080137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 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= 850000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.54D+02 7.54D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 4.48D+01 1.88D+00. 135 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.48D-01 5.72D-02. 135 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.46D-05 5.68D-04. 62 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.27D-09 9.78D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.31D-13 7.48D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.42D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 607 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.421 -22.772 188.544 -0.063 -0.049 177.524 316.862 -56.423 303.730 -0.202 -0.171 345.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6835.100S 2017-11-20T19:10:12.000+01:00 -13.98242 -13.98106 -9.93640 -9.91002 -9.91000 -9.90676 -9.90672 -9.90477 -9.90449 -9.90005 -9.89997 -9.89936 -9.89641 -9.89638 -9.88554 -9.88552 -9.88081 -9.88003 -9.88002 -0.84965 -0.81562 -0.76738 -0.73728 -0.68798 -0.68353 -0.66878 -0.65822 -0.64978 -0.62868 -0.57123 -0.57008 -0.54689 -0.54618 -0.52230 -0.51216 -0.49475 -0.47362 -0.45640 -0.43672 -0.41359 -0.40876 -0.40640 -0.40330 -0.39878 -0.39106 -0.38620 -0.37779 -0.37023 -0.36697 -0.36430 -0.34642 -0.34594 -0.32826 -0.32814 -0.32246 -0.32241 -0.31169 -0.31049 -0.29819 -0.29782 -0.29373 -0.28594 -0.28393 -0.28295 -0.26671 -0.25903 -0.24508 -0.21910 -0.21522 -0.15807 -0.15525 -0.03228 -0.03135 0.06610 0.07570 0.09417 0.09507 0.09610 0.10111 0.10601 0.10907 0.11270 0.12732 0.13030 0.13269 0.13505 0.13557 0.13742 0.14251 0.15151 0.15410 0.15546 0.16169 0.16225 0.17031 0.17570 0.17986 0.18304 0.18687 0.18988 0.19432 0.19916 0.20248 0.20393 0.20640 0.21569 0.21866 0.22313 0.23027 0.23553 0.23901 0.24296 0.24433 0.25394 0.26199 0.26794 0.27087 0.27656 0.28414 0.29160 0.29513 0.30533 0.31061 0.31417 0.31909 0.32208 0.32994 0.33852 0.34358 0.35154 0.36064 0.36201 0.36934 0.37322 0.37611 0.38738 0.38831 0.39478 0.39526 0.40953 0.41910 0.41992 0.42781 0.43791 0.43847 0.44609 0.45308 0.46117 0.46835 0.48401 0.48482 0.49386 0.49396 0.51315 0.52123 0.53143 0.55000 0.55105 0.58229 0.58610 0.60207 0.60329 0.60530 0.63338 0.64414 0.67299 0.67845 0.70770 0.70842 0.73914 0.74009 0.78515 0.80831 0.82367 0.85187 0.86501 0.87557 0.88736 0.90377 0.91710 0.92333 0.93898 0.94140 0.95667 0.95940 0.98534 0.99110 1.00666 1.01438 1.02037 1.02526 1.03759 1.05662 1.06830 1.08402 1.09791 1.10462 1.10993 1.12507 1.12956 1.15315 1.15682 1.16884 1.17849 1.17862 1.18943 1.23206 1.23362 1.24175 1.25226 1.27330 1.29173 1.29650 1.33291 1.34178 1.40977 1.42500 1.47303 1.49432 1.53094 1.54473 1.55578 1.64872 22.34646 22.50634 22.53766 22.56192 22.58253 22.59303 22.59405 22.63373 22.64150 22.65814 22.66548 22.69597 22.69836 22.70309 22.71852 22.74818 22.79216 31.53897 31.60130 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.171501 -0.051005 0.340111 -0.525353 -0.525234 -0.399142 -0.399085 -0.392928 -0.359643 -0.359893 0.428094 -0.400158 -0.400145 -0.349379 -0.348690 -0.615144 -0.277642 -0.278010 -0.243722 0.188447 0.217917 0.217892 0.188594 0.217960 0.184659 0.184684 0.217951 0.187979 0.197110 0.216451 0.196750 0.196847 0.216559 0.179317 0.204301 0.204311 0.179315 0.215672 0.215498 0.184836 0.221913 0.221964 0.222271 0.222297 0.226974 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 N N C C C C C C C C C C C C C C C C C -0.171501 -0.051005 0.340111 -0.118989 -0.118747 0.003477 0.003550 -0.007838 0.053558 0.053513 0.428094 -0.016540 -0.016519 -0.133706 -0.133192 0.013568 -0.055370 -0.055714 -0.016748 0.00000 -2.03177726e-01 1.22652826e-01 -5.65361367e-05 2.04421463e+02 -2.27716055e+01 1.88544452e+02 -6.33507921e-02 -4.92360385e-02 1.77523952e+02 -7.1678 -0.0008 -0.0006 -0.0004 11.4254 16.4324 24.2100 42.5369 60.3708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9645 42.2334 60.2918 76.4363 122.5241 143.6241 165.4961 198.9374 212.1811 237.5404 241.1617 268.4242 280.8907 289.6767 306.8265 345.6354 354.5602 360.2462 403.2717 403.4120 422.0560 439.6366 483.6489 493.5776 501.3254 536.5874 584.6770 618.3765 625.0859 680.8786 703.2137 756.2477 758.9558 778.2344 780.0798 839.6283 844.4629 849.0308 871.4805 896.5021 911.9225 923.3118 926.6612 939.3757 961.1153 973.0243 990.7764 991.4892 1005.2947 1010.1637 1033.6234 1047.5761 1059.7824 1062.6616 1076.9007 1078.1273 1084.1455 1088.4475 1101.2262 1129.4154 1133.1528 1147.8532 1148.0140 1153.9501 1172.6752 1178.5214 1195.0518 1196.3622 1203.5934 1237.3712 1255.9686 1271.1401 1276.3713 1285.2065 1285.4276 1305.3620 1313.6468 1326.5933 1337.0161 1339.1799 1343.2750 1350.5548 1354.7477 1364.5170 1367.3725 1372.8084 1375.2325 1427.3965 1432.4952 1449.9545 1450.9677 1455.0332 1456.8192 1459.5955 1464.3879 1468.1975 1468.5161 1476.0543 1481.0639 1482.5334 1486.5850 1584.8075 1608.3959 2834.2877 2838.5035 2857.6494 2898.4285 2904.0985 2959.3374 2979.7907 2980.6959 2985.2000 2990.5444 3015.5021 3019.3495 3023.2569 3023.9889 3035.7710 3042.8879 3044.9119 3052.9812 3061.8692 3064.5823 3073.8270 3118.7081 3127.0117 3144.1011 3150.8279 3163.0130 3.2214 4.0256 2.9784 3.7117 3.3382 2.6189 3.4959 3.0495 1.6300 1.4718 3.4612 2.1808 1.7497 4.8967 2.5541 2.2056 2.6445 2.3961 2.2096 2.7512 2.9204 2.7465 2.8223 1.6123 2.9681 2.8476 2.8760 6.3302 3.3042 3.2131 1.5889 2.9606 2.7922 1.5056 2.0876 3.4260 1.5569 1.2514 1.5903 2.2231 1.8390 1.7332 2.1336 1.7111 2.7636 1.3923 2.9147 1.6983 3.1106 2.4342 2.1193 1.6267 1.8697 1.8726 1.3661 2.0125 1.5790 1.7796 1.5123 1.7269 3.0563 2.6056 2.6582 1.9244 1.0686 3.1402 1.1610 1.4970 1.1895 2.3548 1.3154 1.2929 1.2900 1.6592 1.4548 1.3058 1.3618 1.3881 1.3058 1.3989 1.4888 1.3984 1.5119 1.4332 1.4526 1.3672 5.0951 1.1682 2.2609 1.0831 1.0822 1.0786 1.0836 1.0711 1.0887 1.0919 1.0814 1.1113 1.0538 1.6371 1.2652 5.7472 5.9911 1.0706 1.0650 1.0609 1.0699 1.0685 1.0625 1.0598 1.0621 1.0647 1.0657 1.0723 1.0877 1.0917 1.0946 1.0982 1.0979 1.0998 1.1003 1.0876 1.0892 1.1009 1.0841 1.0877 1.0915 1.0941 1.1005 0.0005 0.0042 0.0064 0.0128 0.0295 0.0318 0.0564 0.0711 0.0432 0.0489 0.1186 0.0926 0.0813 0.2421 0.1417 0.1552 0.1959 0.1832 0.2117 0.2638 0.3065 0.3128 0.3890 0.2314 0.4395 0.4831 0.5793 1.4262 0.7607 0.8776 0.4629 0.9976 0.9476 0.5373 0.7485 1.4230 0.6541 0.5315 0.7116 1.0527 0.9011 0.8705 1.0795 0.8896 1.5041 0.7767 1.6858 0.9837 1.8522 1.4635 1.3340 1.0518 1.2372 1.2459 0.9334 1.3782 1.0935 1.2422 1.0805 1.2978 2.3122 2.0227 2.0641 1.5098 0.8658 2.5697 0.9769 1.2624 1.0152 2.1243 1.2225 1.2308 1.2382 1.6147 1.4163 1.3110 1.3846 1.4393 1.3753 1.4782 1.5827 1.5028 1.6349 1.5723 1.6002 1.5182 5.6775 1.4024 2.7335 1.3417 1.3424 1.3454 1.3550 1.3445 1.3756 1.3868 1.3740 1.4266 1.3619 2.1200 1.6473 8.5048 9.1315 5.0670 5.0555 5.1045 5.2954 5.3094 5.4822 5.5444 5.5598 5.5901 5.6153 5.7452 5.8424 5.8789 5.8975 5.9632 5.9894 6.0075 6.0422 6.0075 6.0271 6.1285 6.2128 6.2664 6.3571 6.3997 6.4868 0.0015 0.2846 0.0058 0.1976 1.0974 0.0848 0.0310 2.1846 0.2066 0.0294 0.3954 0.1276 1.5967 0.6069 0.3891 23.0877 0.1628 1.5298 1.6653 0.1296 0.0024 2.6126 0.0109 2.7943 0.3149 15.4678 7.9941 0.0243 2.3822 10.1138 58.3416 12.2275 17.5942 0.4777 12.9443 9.3403 0.0149 0.1760 0.4681 4.1692 1.1088 5.7200 0.7536 7.4812 46.6185 0.0240 1.1275 0.5192 19.9283 17.6719 4.6024 1.9712 3.2646 2.5656 1.8356 2.2516 4.1991 17.1568 3.5038 1.3046 14.4498 2.5184 47.8880 12.3629 0.0001 9.9576 0.7953 0.2439 5.0765 2.5502 6.8307 2.2309 0.4284 25.4996 12.9057 1.6341 0.0080 4.4052 0.1410 0.1424 3.1771 4.7948 0.7595 5.6292 0.9859 4.3903 0.0331 1.0637 6.9987 3.9946 2.8495 0.0221 4.7514 34.5264 0.3725 36.1451 8.9089 4.5624 9.1666 31.5902 11.0780 1.7329 9.7365 56.8745 46.2885 216.3843 16.5493 108.9954 39.6876 29.0761 47.3036 39.8355 26.1869 45.0614 52.1864 98.1673 27.6437 42.3637 16.6146 1.3380 116.8657 65.8851 9.1603 34.8356 2.6562 3.8779 29.1049 48.2375 16.4513 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 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