Gaussian 09 GINC-KIMIK2034 CBGUSER 000059206 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:16,19,13,17,18,11,12,14,15,4,5,6,7,8,9,10,3,2,1/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:45NNCCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s2s4;s2s5;s3;s6;s7;s11s12;s10;s10;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10556.inp" -scrdir="/scratch/" chk=000059206.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000059206 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 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 6 7 8 9 16 4 5 10 8 20 21 9 22 23 11 24 25 12 26 27 28 29 30 31 14 15 13 32 33 13 34 35 36 37 17 38 18 39 40 41 42 19 43 19 44 45 1.4627 1.4697 1.4696 1.4658 1.4662 1.4625 1.5545 1.5544 1.5399 1.5345 1.0918 1.1023 1.5336 1.1016 1.0926 1.5295 1.0916 1.0935 1.5293 1.0928 1.0913 1.0972 1.0977 1.0976 1.0971 1.3916 1.3917 1.5244 1.0976 1.0962 1.5245 1.0962 1.0977 1.097 1.0955 1.3949 1.0832 1.3948 1.0844 1.0956 1.0956 1.096 1.3947 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 9 1 1 1 4 4 5 3 3 3 8 8 20 3 3 3 9 9 22 1 1 1 11 11 24 1 1 1 12 12 26 2 2 2 4 4 28 2 2 2 5 5 30 3 3 14 6 6 6 13 13 32 7 7 7 13 13 34 11 11 11 12 12 36 10 10 17 10 10 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 9 16 16 4 5 10 5 10 10 8 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 14 15 15 13 32 33 32 33 33 13 34 35 34 35 35 12 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 45 110.4716 110.4724 111.1874 111.1284 110.5887 110.5762 109.3059 108.5192 108.1181 106.9878 110.0036 113.8338 114.0673 116.8109 107.5342 107.4591 106.5382 103.4506 113.9945 107.6697 115.4098 107.1409 108.2305 103.5778 111.1508 113.2649 113.4798 104.9076 104.8407 108.5209 111.1488 113.7377 113.3054 105.1071 103.927 108.858 111.4458 109.362 111.1383 107.8505 109.9103 106.9749 110.8222 111.3397 109.4289 110.1686 107.8813 107.0634 119.761 119.7659 120.473 111.3193 109.5503 109.9102 109.4379 109.6129 106.9068 111.3361 109.9356 109.5735 109.6107 109.3899 106.8898 110.4587 109.5377 110.0768 109.525 110.0787 107.0994 119.763 123.8713 116.3652 119.7598 122.8457 117.3942 110.5753 110.5669 112.2039 106.5994 108.3495 108.3471 120.0037 120.0545 119.9418 119.9996 120.0363 119.9642 120.0009 120.0076 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 9 9 9 16 16 16 8 8 8 16 16 16 8 8 8 9 9 9 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 3 3 15 15 3 3 14 14 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 10 10 38 38 10 10 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 5 10 4 5 10 11 24 25 11 24 25 12 26 27 12 26 27 4 28 29 4 28 29 5 30 31 5 30 31 40 41 42 40 41 42 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 14 15 14 15 14 15 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 17 38 17 38 18 39 18 39 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 45 179.7393 -63.9125 60.0041 56.2923 172.6405 -63.4429 178.003 60.1894 -64.1257 -58.9651 -176.7787 58.9062 -178.0118 63.6034 -61.4195 58.9567 -59.4281 175.549 -58.7698 -177.9213 64.1971 178.0238 58.8724 -59.0092 59.3687 -63.6292 178.2162 -177.4178 59.5843 -58.5703 -59.289 -177.1136 61.8031 177.1852 59.3606 -61.7226 68.3768 -58.0565 -173.7145 -48.9407 -175.374 68.968 -173.0561 60.5106 -55.1474 -67.9936 173.2969 58.2028 49.84 -68.8695 176.0364 171.5748 52.8653 -62.2288 89.2921 -90.724 -30.0029 149.981 -150.0512 29.9327 55.1111 175.1583 -68.5552 -173.7169 -53.6697 62.6167 -63.367 56.6803 172.9667 -56.6594 67.0132 -176.4375 62.3508 -173.9766 -57.4273 173.4661 -62.8613 53.688 55.8124 -65.3639 177.4525 178.582 57.4057 -59.7779 -67.1755 171.6482 54.4646 -55.8035 -177.4694 65.339 67.6667 -53.9992 -171.1908 -178.0106 60.3235 -56.8681 179.9892 -0.285 0.0055 179.7312 -179.9834 -0.1541 0.0004 179.8296 -52.3197 68.404 -174.0876 68.9223 -170.354 -52.8457 -174.1325 -53.4088 64.0995 52.3219 -68.4094 174.0887 174.1764 53.4452 -64.0567 -68.9279 170.3408 52.8389 -0.0086 179.9154 -179.7544 0.1695 -0.0031 179.9769 -179.8415 0.1384 0.0059 179.9848 -179.9181 0.0607 0.0 -179.9789 -179.98 0.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12924 LenP2D= 41880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.96D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00565 0.00589 0.00608 0.00686 0.00744 0.00865 0.00938 0.01032 0.01362 0.01560 0.01932 0.02000 0.02141 0.02156 0.02158 0.02158 0.02163 0.02181 0.02213 0.02232 0.02269 0.03047 0.03493 0.03940 0.04120 0.04273 0.04423 0.04572 0.04822 0.04992 0.05021 0.05083 0.05479 0.05623 0.05804 0.05912 0.05968 0.06213 0.06664 0.07079 0.07354 0.07471 0.07619 0.07820 0.07871 0.07893 0.08037 0.08160 0.08433 0.08578 0.08921 0.08998 0.09146 0.09214 0.09273 0.09519 0.09921 0.11967 0.12319 0.12648 0.13713 0.15150 0.15301 0.15709 0.15832 0.15949 0.15986 0.15994 0.16000 0.16001 0.16008 0.16320 0.16825 0.18108 0.19807 0.20475 0.21976 0.22020 0.23421 0.24736 0.25462 0.27059 0.27424 0.27705 0.28502 0.29233 0.29460 0.30011 0.30262 0.32439 0.32919 0.33472 0.33712 0.33896 0.33942 0.33956 0.33990 0.34001 0.34016 0.34074 0.34102 0.34129 0.34154 0.34167 0.34186 0.34198 0.34392 0.34530 0.34585 0.34666 0.34756 0.34930 0.35197 0.35260 0.35270 0.35344 0.35533 0.35775 0.36706 0.36875 0.37879 0.40346 0.42367 0.42987 0.46111 0.46471 0.47263 0.47414 RFO step: Lambda=-5.09048264D-08. 1 2 0.00064341 0.00000016 0.00000017 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.87517 2.81358 2.80924 2.79936 2.80108 2.78560 2.95191 2.95253 2.93805 2.90955 2.08512 2.08997 2.90912 2.09050 2.08660 2.91863 2.08277 2.11458 2.92052 2.11610 2.08289 2.09256 2.11605 2.11466 2.09238 2.68885 2.68584 2.91783 2.09332 2.09316 2.91752 2.09316 2.09336 2.09734 2.09114 2.66787 2.06934 2.66947 2.06881 2.08872 2.08852 2.11790 2.67113 2.07160 2.67004 2.07175 2.07071 2.01161 2.03742 1.91473 1.93722 1.95798 1.95855 1.92701 1.90220 1.92921 1.82197 1.92998 1.95080 1.96964 1.96239 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2.95251 2.93814 2.90966 2.08521 2.08997 2.90915 2.09051 2.08668 2.91866 2.08286 2.11466 2.92055 2.11617 2.08297 2.09259 2.11612 2.11472 2.09242 2.68885 2.68587 2.91788 2.09334 2.09319 2.91756 2.09320 2.09339 2.09737 2.09117 2.66793 2.06937 2.66951 2.06883 2.08875 2.08855 2.11795 2.67116 2.07163 2.67009 2.07177 2.07074 2.01153 2.03727 1.91484 1.93720 1.95800 1.95855 1.92703 1.90222 1.92920 1.82211 1.92991 1.95070 1.96974 1.96227 1.86894 1.90255 1.89520 1.86057 1.96398 1.88046 1.95858 1.90216 1.88881 1.86677 1.93583 1.91048 1.94243 1.90360 1.90099 1.86898 1.93428 1.94648 1.91132 1.89853 1.89656 1.87508 1.93197 1.88869 1.94257 1.90664 1.91362 1.87914 1.93817 1.94262 1.88716 1.90423 1.90715 1.88338 2.10859 2.12622 2.04587 1.93374 1.90015 1.90475 1.91255 1.93200 1.87957 1.93813 1.90371 1.89677 1.93261 1.91170 1.87964 1.91219 1.90760 1.93372 1.90838 1.93315 1.86810 2.12138 2.09410 2.06762 2.12121 2.09478 2.06713 1.91531 1.91515 1.97857 1.88535 1.88347 1.88343 2.10028 2.08786 2.09504 2.10067 2.08781 2.09470 2.07695 2.10319 2.10304 -3.09181 -1.10003 1.05036 0.90632 2.89810 -1.23470 2.87712 0.77581 -1.28670 -1.06377 3.11810 1.05559 -2.89503 1.27021 -0.80289 1.05893 -1.05902 -3.13212 -1.00061 -3.08944 1.13227 3.07594 0.98711 -1.07436 1.00375 -1.12151 3.09595 -3.07311 1.08482 -0.98091 -1.01099 -3.08005 1.09616 3.07715 1.00810 -1.09888 1.05666 -1.10418 3.14117 -0.98538 3.13697 1.09914 -3.08593 1.03642 -1.00141 -1.07792 3.10797 1.05750 0.98119 -1.11611 3.11660 3.06777 0.97047 -1.08000 1.40833 -1.65517 -0.73101 2.48867 -2.75285 0.46683 1.03372 3.11174 -1.11601 -3.05605 -0.97803 1.07740 -1.03555 1.04246 3.09790 -1.03228 1.11524 -3.11254 1.05244 -3.08322 -1.02781 3.07661 -1.05906 0.99635 1.01133 -1.09311 -3.14023 3.11671 1.01228 -1.03485 -1.13220 3.04655 0.99942 -1.00624 -3.14079 1.09769 1.13971 -0.99484 -3.03955 -3.10718 1.04146 -1.00326 -3.07084 0.08541 -0.00385 -3.13079 3.07124 -0.08306 0.00506 3.13395 -0.93370 1.15703 -3.07176 1.16335 -3.02910 -0.97471 -3.04932 -0.95859 1.09580 0.93246 -1.15779 3.07086 3.05015 0.95989 -1.09464 -1.16260 3.03033 0.97580 0.00152 -3.13586 3.12867 -0.00870 -0.00396 3.13397 -3.13304 0.00488 -0.00022 -3.13741 3.13714 -0.00005 0.00142 3.13860 -3.13649 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.003047 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059530e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 6 7 8 9 16 4 5 10 8 20 21 9 22 23 11 24 25 12 26 27 28 29 30 31 14 15 13 32 33 13 34 35 36 37 17 38 18 39 40 41 42 19 43 19 44 45 1.5215 1.4889 1.4866 1.4814 1.4823 1.4741 1.5621 1.5624 1.5547 1.5397 1.1034 1.106 1.5394 1.1062 1.1042 1.5445 1.1022 1.119 1.5455 1.1198 1.1022 1.1073 1.1198 1.119 1.1072 1.4229 1.4213 1.544 1.1077 1.1077 1.5439 1.1077 1.1078 1.1099 1.1066 1.4118 1.095 1.4126 1.0948 1.1053 1.1052 1.1207 1.4135 1.0962 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 6 8 8 9 1 1 1 4 4 5 3 3 3 8 8 20 3 3 3 9 9 22 1 1 1 11 11 24 1 1 1 12 12 26 2 2 2 4 4 28 2 2 2 5 5 30 3 3 14 6 6 6 13 13 32 7 7 7 13 13 34 11 11 11 12 12 36 10 10 17 10 10 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 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110.7943 109.3383 110.7651 107.0341 121.546 119.9846 118.4642 121.5355 120.0247 118.4359 109.7416 109.7328 113.3636 108.0205 107.9129 107.9112 120.3374 119.6257 120.0365 120.3607 119.6225 120.0164 119.0001 120.5043 120.4952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 9 9 9 16 16 16 8 8 8 16 16 16 8 8 8 9 9 9 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 4 4 5 5 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 3 3 15 15 3 3 14 14 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 10 10 38 38 10 10 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 5 10 4 5 10 11 24 25 11 24 25 12 26 27 12 26 27 4 28 29 4 28 29 5 30 31 5 30 31 40 41 42 40 41 42 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 14 15 14 15 14 15 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 17 38 17 38 18 39 18 39 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 -177.1585 -63.0492 60.1655 51.914 166.0233 -70.762 164.8258 44.4283 -73.7502 -60.9602 178.6423 60.4638 -165.8503 72.8049 -45.9781 60.6869 -60.6579 -179.4409 -57.3356 -177.0146 64.867 176.233 56.554 -61.5644 57.5091 -64.2604 177.3828 -176.0777 62.1529 -56.2039 -57.9251 -176.4739 62.8048 176.3072 57.7584 -62.9629 60.512 -63.2941 179.9444 -56.4812 179.7127 62.9512 -176.8379 59.3561 -57.4055 -61.7374 178.102 60.6187 56.2342 -63.9264 178.5903 175.7893 55.6286 -61.8547 80.7261 -94.803 -41.8506 142.6203 -157.6893 26.7816 59.2451 178.3052 -63.9259 -175.0775 -56.0174 61.7515 -59.3132 59.7469 177.5158 -59.1497 63.893 -178.3396 60.2867 -176.6706 -58.9032 176.2646 -60.6927 57.0747 57.9484 -62.6217 -179.9184 178.5822 58.0121 -59.2846 -64.8653 174.5647 57.268 -57.662 -179.9628 62.877 65.2926 -57.0083 -174.1684 -178.0408 59.6584 -57.5018 -175.9365 4.9064 -0.2079 -179.3651 175.9577 -4.7743 0.2754 179.5434 -53.4962 66.2889 -176.004 66.6504 -173.5644 -55.8573 -174.7228 -54.9376 62.7695 53.4268 -66.3319 175.9519 174.7714 55.0127 -62.7034 -66.6052 173.6361 55.92 0.0848 -179.6766 179.2544 -0.507 -0.2206 179.5659 -179.4999 0.2867 -0.0196 -179.7619 179.7408 -0.0015 0.0861 179.8284 -179.6996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:16,19,13,17,18,11,12,14,15,4,5,6,7,8,9,10,3,2,1/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:45NNCCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s2s4;s2s5;s3;s6;s7;s11s12;s10;s10;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656561 0.000000 1.462711 2.995782 0.000000 2.461634 2.479577 1.554543 0.000000 2.449465 2.469875 1.554370 2.498924 0.000000 1.469723 4.694101 2.409015 3.780474 2.895935 0.000000 1.469650 4.599716 2.408966 2.830122 3.767777 2.425134 0.000000 3.088661 1.465836 2.591726 1.534532 2.894350 4.426816 3.608579 0.000000 3.068167 1.466218 2.589723 2.900860 1.533587 3.713055 4.349013 2.418242 0.000000 2.431430 4.367668 1.539933 2.534915 2.592666 2.837789 2.875047 3.925654 3.961457 0.000000 2.474238 5.712964 3.773193 4.934737 4.263091 1.529542 2.900646 5.357076 4.750177 4.248504 0.000000 2.473960 5.633016 3.772924 4.226322 4.916514 2.900372 1.529316 4.680492 5.278073 4.274007 2.504522 0.000000 2.922580 6.396812 4.291431 5.174027 5.198590 2.521680 2.521788 5.702737 5.708086 4.591180 1.524442 1.524494 0.000000 3.250013 5.140967 2.536774 2.857962 3.824908 3.857548 3.055107 4.384513 5.047263 1.391556 5.063014 4.461249 5.005536 0.000000 3.263038 5.175580 2.536923 3.779032 2.945742 3.040725 3.925557 5.039632 4.469260 1.391657 4.459761 5.123716 5.049262 2.416057 0.000000 4.775944 1.462479 4.370927 3.778954 3.772006 5.774891 5.656147 2.407334 2.407466 5.801260 6.567912 6.460268 7.259067 6.547882 6.594548 0.000000 4.472264 6.449810 3.821540 4.221372 4.954888 4.789619 4.193592 5.754928 6.295676 2.410248 5.925405 5.438521 5.787056 1.394891 2.789778 7.878708 0.000000 4.481708 6.477333 3.821568 4.892041 4.312521 4.160048 4.864385 6.268319 5.842443 2.410238 5.419068 5.993932 5.824960 2.789726 1.394823 7.917435 2.415957 0.000000 4.976209 7.025854 4.323027 5.069636 5.151218 4.914637 4.974943 6.569032 6.630626 2.783094 6.080889 6.131022 6.158546 2.415880 2.416070 8.484033 1.394674 1.395020 0.000000 2.799213 3.394341 2.267081 1.091785 3.507500 4.180184 2.566696 2.133564 3.912075 2.877407 5.162323 3.924974 5.075437 2.701013 4.252204 4.533851 4.019964 5.190836 5.097413 0.000000 3.393074 2.714800 2.159675 1.102304 2.769896 4.558762 3.791401 2.129052 3.292653 2.699058 5.848278 5.251925 6.142363 2.891971 3.815409 4.043611 4.093577 4.790614 4.904049 1.722482 0.000000 3.384599 2.703554 2.160830 2.770621 1.101643 3.831644 4.558731 3.279485 2.135733 2.757894 5.274334 5.840943 6.164572 3.881611 2.963024 4.034400 4.873125 4.178423 4.994358 3.803144 2.585109 0.000000 2.764803 3.394766 2.251033 3.499845 1.092560 2.619943 4.177020 3.910433 2.143345 2.942961 3.942586 5.145110 5.102594 4.311560 2.820890 4.541424 5.278818 4.151335 5.214266 4.435147 3.795466 1.724076 0.000000 2.149179 4.535274 2.708699 4.148377 2.560209 1.091573 3.397376 4.617119 3.305969 3.262425 2.095251 3.883096 3.422834 4.496569 3.167966 5.549551 5.407028 4.364983 5.352921 4.771792 4.813381 3.486102 1.938461 0.000000 2.153259 5.432540 2.743353 4.169476 3.393560 1.093513 2.720474 5.102897 4.501802 2.533735 2.095726 3.286155 2.749056 3.438599 2.454669 6.634498 4.104144 3.323527 4.056546 4.465932 4.802729 4.124384 3.057342 1.773592 0.000000 2.155680 5.343839 2.742530 3.274234 4.201532 2.727867 1.092756 4.365890 5.067097 2.577528 3.295036 2.098575 2.757178 2.439624 3.542632 6.522824 3.343407 4.216242 4.134057 2.900445 4.032267 4.841945 4.532418 3.757230 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0.000000 2.756963 4.885761 4.095276 4.326826 4.931119 3.339407 2.170714 4.060515 4.690730 5.133227 2.812702 1.107757 2.180412 5.464777 6.137879 5.349559 6.653128 7.218991 7.453237 4.219438 5.430976 5.918091 5.243136 4.164938 4.022275 3.090178 2.467772 4.739554 3.042651 3.886113 5.650497 2.650882 3.838480 1.788838 0.000000 3.402510 6.878457 4.764721 5.698344 5.729148 2.830682 2.836744 6.166162 6.192799 4.974547 2.179079 2.179496 1.109862 5.166304 5.493130 7.732483 5.830585 6.124244 6.285164 5.532168 6.659999 6.686856 5.570096 3.824388 2.648124 2.657851 3.829731 7.023756 5.467169 5.490781 7.064074 3.093034 2.494732 2.496294 3.092936 0.000000 3.952696 6.870276 5.469948 6.238685 6.196949 3.508745 3.512014 6.269556 6.227098 6.106344 2.195853 2.195337 1.106582 6.473321 6.709410 7.406840 7.345269 7.556158 7.854053 6.172348 7.292981 7.260785 6.072644 4.339666 3.836895 3.842506 4.336211 7.095081 5.359578 5.300340 7.028806 2.504971 2.565859 2.565392 2.504010 1.782097 0.000000 3.350626 5.164651 2.795096 2.697722 4.247056 4.307862 3.003178 4.112371 5.246872 2.186573 5.474331 4.479429 5.331062 1.095046 3.429312 6.490573 2.160065 3.906349 3.431265 2.061378 2.972660 4.400535 4.838051 4.898505 4.062973 2.582533 2.737677 4.512987 4.359909 5.499508 6.219133 6.014961 6.268452 4.712963 5.076336 5.194904 6.371663 0.000000 3.590866 5.049146 2.815337 4.151929 2.591289 3.314952 4.725039 5.193303 4.065865 2.185343 4.786073 5.886941 5.779401 3.429574 1.094769 6.402888 3.906706 2.160283 3.431131 4.787250 4.148330 2.633194 2.077681 2.796987 3.129831 4.637629 5.255434 6.115762 5.572952 4.453597 4.414615 5.235943 5.026179 6.748278 6.305318 5.762549 6.793653 4.350376 0.000000 5.426371 2.120209 5.006394 4.095776 4.606611 6.569135 6.044551 2.690867 3.407708 6.397577 7.092072 6.594223 7.581497 7.085920 7.315757 1.105305 8.442365 8.637052 9.147733 4.740265 4.236072 4.733599 5.500771 6.473759 7.478822 7.008397 5.510082 2.418378 3.092239 3.776161 3.652867 6.459040 8.031421 7.262109 5.878207 8.420992 8.112503 6.730073 7.159407 0.000000 5.416257 2.120015 5.004038 4.600922 4.096725 6.232856 6.394089 3.406445 2.690550 6.401257 6.747007 6.905192 7.569218 7.388881 7.021531 1.105196 8.702830 8.392560 9.157771 5.503515 4.712281 4.246917 4.732729 5.858146 7.205396 7.350866 6.148986 3.655552 3.771007 3.098202 2.413943 6.025300 7.521965 7.765088 6.210280 8.433670 8.086488 7.284663 6.603924 1.788566 0.000000 4.642735 2.176984 4.678731 4.228072 4.232531 5.557541 5.340188 2.791039 2.793454 6.216326 5.781054 5.568022 6.348915 7.059294 7.062284 1.120743 8.452241 8.455337 9.082061 4.910078 4.728080 4.744037 4.898476 5.458425 6.592085 6.405325 5.060015 3.095541 2.619906 2.628098 3.093332 4.988815 6.666578 6.345309 4.726775 7.299005 6.743601 6.786092 6.793352 1.799938 1.799830 0.000000 5.317583 7.400252 4.762623 5.011501 6.001064 5.774180 4.995593 6.509392 7.288694 3.459673 6.976451 6.320326 6.810909 2.173700 3.908444 8.803399 1.096244 3.432367 2.179677 4.503060 4.993193 5.962844 6.307342 6.284995 5.087878 4.151519 5.006865 6.899914 6.806478 7.593625 8.135322 7.757316 7.496872 6.415635 7.141722 6.303656 7.852041 2.475628 5.002929 9.071137 9.495294 9.162660 0.000000 5.473673 7.319205 4.774633 5.920471 4.969986 5.080731 6.186301 7.239302 6.491337 3.458792 6.454955 7.386440 7.170636 3.907894 2.174489 8.738156 3.432397 1.096322 2.179007 6.238023 5.767958 4.808726 4.552063 4.834985 4.383736 5.663982 6.721797 8.037576 7.639611 6.875769 6.856530 7.174187 6.499820 8.031342 8.063045 6.782772 8.201777 5.002639 2.475841 9.392365 8.983263 9.167860 4.344132 0.000000 6.161626 8.286966 5.518595 6.270292 6.298238 6.104675 6.315778 7.781046 7.801442 3.965928 7.408374 7.587323 7.631711 3.445878 3.446363 9.756019 2.184294 2.183677 1.095775 6.156104 6.118022 6.142096 6.224622 6.284810 5.240446 5.492876 6.651097 8.376782 8.152550 8.163726 8.414897 8.261964 7.617398 7.916256 8.430641 7.037592 8.683139 4.334803 4.334503 10.214205 10.225788 10.176607 2.518451 2.517432 0.000000 0.4564081 0.3095034 0.2329838 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 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 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= 12872 LenP2D= 41539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.04D-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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -771.410795804712 -771.531695446703 -0.120899641990 -771.776871292606 -0.245175845904 -771.778705286137 -0.001833993530 -771.785280384599 -0.006575098462 -771.785523527119 -0.000243142520 -771.785564482096 -0.000040954978 -771.785569234607 -0.000004752510 -771.785409664015 0.000159570592 -771.785410230784 -0.000000566769 -771.785410210422 0.000000020363 -771.785410377754 -0.000000167332 -771.785410384533 -0.000000006779 -771.785410385189 -0.000000000655 -771.785410385183 0.000000000005 -771.785410385243 -0.000000000060 -771.785410385 16 7.689039934455e+02 -4.908712493862e+03 1.810075333982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70394724e-01 4.06134281e-01 -2.99670992e-02 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 -0.000016444 0.012927050 -0.001893594 0.004690510 -0.006806534 0.000206713 0.007804886 -0.017502057 -0.005459954 0.010705386 -0.019477279 0.005129818 0.001111658 -0.018088516 -0.003574732 0.002515011 0.032332269 0.005609035 0.005067812 0.033834835 -0.005941594 -0.009663181 -0.003508015 -0.001182463 -0.010448528 -0.004353806 0.001085971 0.035321529 -0.009614555 0.003757950 0.004669958 0.005661239 -0.000500650 0.003373853 0.006368439 0.001973063 0.000075576 0.005199534 -0.000050114 -0.013439034 -0.003229448 -0.011015841 -0.011040063 -0.003885612 0.009849752 0.002297762 -0.010299139 0.000063966 -0.006107452 -0.000478990 -0.007400463 -0.006006143 -0.000849366 0.008459076 -0.014421605 -0.004038156 -0.000061622 -0.005434015 0.007024807 -0.001673166 -0.000863571 -0.004411554 0.003581810 -0.000114996 -0.005105039 -0.002803460 -0.004780052 0.007336342 0.002841144 0.003753542 -0.009792848 0.001272758 -0.012008715 -0.008269073 -0.000744132 -0.012384061 -0.008478399 -0.000269647 0.003655979 -0.010267175 -0.000525220 0.004159101 -0.003867115 -0.003967607 0.002425618 0.014665031 -0.000661296 0.001665418 0.014242379 -0.000208165 0.004208843 -0.003805176 0.003930645 0.006970502 0.001432788 0.000184685 -0.003515543 0.000575565 0.006898121 -0.002826652 0.000512398 -0.007260225 0.006862434 0.001229160 0.000481725 -0.008354925 -0.001288990 -0.000371382 -0.000374645 0.007676474 -0.000003745 0.008069242 0.000228063 -0.002814919 0.007019729 0.000355926 0.003574768 0.001311768 -0.002100226 -0.006184116 0.001510512 -0.001876677 0.006214700 0.005921192 0.014017694 -0.000368681 -0.003137740 -0.000956868 -0.005990133 -0.003479701 -0.001083215 0.005879174 -0.006750753 -0.002186165 -0.000067953 0.035321529 0.008153170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.811574260211 -771.811598773674 -0.000024513464 -771.811598732828 0.000000040847 -771.811598867122 -0.000000134294 -771.811598874466 -0.000000007344 -771.811598876504 -0.000000002038 -771.811598876539 -0.000000000035 -771.811598876560 -0.000000000020 -771.811598877 8 7.676504544397e+02 -4.855512815155e+03 1.784247463818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -13.981355 -13.975937 -9.937633 -9.907475 -9.906207 -9.906190 -9.905557 -9.904517 -9.901290 -9.901182 -9.901110 -9.900509 -9.897687 -9.897431 -9.886605 -9.885453 -9.885055 -9.884871 -9.884246 -0.838996 -0.823297 -0.769858 -0.729237 -0.690528 -0.680174 -0.667664 -0.666583 -0.664861 -0.612956 -0.571442 -0.568889 -0.546282 -0.542792 -0.530033 -0.515605 -0.493343 -0.474942 -0.458378 -0.435742 -0.419958 -0.405743 -0.404070 -0.402443 -0.394402 -0.388285 -0.380370 -0.375857 -0.370185 -0.368164 -0.361197 -0.354736 -0.350704 -0.340665 -0.331768 -0.326101 -0.315908 -0.307137 -0.305086 -0.299892 -0.298053 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0.02756 -0.00524 -0.09258 -0.00457 0.05250 0.00055 0.00214 0.02258 -0.03816 -0.00854 -0.00747 0.00386 0.00552 -0.08544 -0.04482 0.00373 0.00807 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 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 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 1.15940 0.83081 0.81976 0.83552 1.19967 0.89626 0.90445 0.38428 0.09259 0.02440 1.15941 0.83087 0.83424 0.73783 0.89668 1.21396 0.89877 0.03897 0.39873 0.03385 1.17444 0.81380 0.72468 0.57902 0.86687 0.77046 0.89338 -0.02370 -0.10319 0.01421 1.17427 0.81408 0.72082 0.66540 0.86624 0.91418 0.88839 0.07231 0.24330 0.15970 1.17426 0.81407 0.72100 0.66340 0.86651 0.91486 0.88718 0.07441 0.22660 0.15596 1.17431 0.81417 0.72966 0.64388 0.90424 0.87682 0.85385 0.18342 0.06555 0.10905 1.17431 0.81417 0.72942 0.64562 0.92167 0.87736 0.83595 0.20227 0.07127 0.10234 1.17433 0.81414 0.72878 0.64975 0.86919 0.92204 0.83803 0.08569 0.20905 0.11583 1.17433 0.81413 0.72847 0.65198 0.86976 0.91973 0.83951 0.09061 0.20863 0.11366 1.17442 0.81385 0.75116 0.43615 0.89668 0.76308 0.91265 -0.09726 0.17908 -0.27402 1.17429 0.81420 0.72309 0.62840 0.91403 0.85905 0.88434 0.19384 0.06693 0.14369 1.17429 0.81420 0.72304 0.62886 0.90851 0.85794 0.89047 0.18940 0.06456 0.14995 1.17430 0.81427 0.72431 0.61300 0.90315 0.89598 0.85517 0.17807 0.18725 0.05945 1.17437 0.81399 0.75100 0.55195 0.91367 0.77488 0.92996 0.02729 0.23842 0.17545 1.17437 0.81399 0.75018 0.56234 0.91359 0.77472 0.93039 0.03033 0.23559 0.18445 1.17430 0.81430 0.73516 0.68157 0.80212 0.92674 0.94651 0.09353 0.21692 0.22705 1.17441 0.81410 0.75213 0.54569 0.91153 0.76668 0.92850 0.06454 0.23229 0.09118 1.17441 0.81409 0.75230 0.54321 0.90934 0.76807 0.92850 0.05072 0.24228 0.08933 1.17441 0.81416 0.75409 0.53940 0.92320 0.77256 0.90933 0.14737 0.23713 -0.02775 0.51824 0.29097 0.51122 0.25108 0.51138 0.25780 0.51813 0.30134 0.52104 0.28059 0.51081 0.29476 0.51182 0.29139 0.52110 0.27213 0.51655 0.27968 0.51039 0.29041 0.50912 0.28904 0.51665 0.28207 0.51226 0.28842 0.51386 0.29709 0.51391 0.29723 0.51217 0.28804 0.51300 0.29600 0.51573 0.27112 0.51898 0.26333 0.51912 0.25599 0.51346 0.26625 0.51349 0.26574 0.50866 0.30627 0.51686 0.26018 0.51675 0.26086 0.51619 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 -0.147146 -0.043304 0.290022 -0.518686 -0.498262 -0.354959 -0.374386 -0.406834 -0.410807 0.444214 -0.401861 -0.401242 -0.404950 -0.350977 -0.369959 -0.618187 -0.281046 -0.272227 -0.243901 0.190793 0.237697 0.230816 0.180528 0.198372 0.194424 0.196789 0.206780 0.203772 0.199198 0.201838 0.201272 0.199316 0.189052 0.188867 0.199790 0.190999 0.213148 0.217687 0.224885 0.220290 0.220775 0.185070 0.222957 0.222393 0.226990 0.00000 -1.03878685e-01 4.27315663e-01 -2.91807518e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2640 1.0861 -0.0742 1.1202 -112.8258 -121.3367 -108.9144 2.7026 -0.0495 -0.7531 1.5332 -6.9778 5.4446 2.7026 -0.0495 -0.7531 -29.0177 16.7928 0.7688 -11.7763 -15.3302 -1.3687 -11.3203 -11.1609 2.2379 2.3178 -3544.9735 -2551.1178 -932.5612 -66.4782 20.3745 -158.7191 22.7361 13.7639 19.8067 -1063.9744 -740.4091 -569.2421 4.4028 -5.2756 -46.8286 0 -771.8115989 6.299E-9 1.228E-5 1.1398884,-5.187789,4.0479006,2.0093374,-0.0368254,-0.5599145 C01 [X(C17H26N2)] -0.1038787 0.4273157 -0.0291808 @ -0.000013310 0.000030721 0.000003736 0.000022339 0.000006101 0.000005360 0.000019892 -0.000020909 -0.000012396 -0.000013970 0.000003842 0.000018563 -0.000008812 -0.000001682 -0.000019197 0.000000685 0.000021394 0.000001807 -0.000001410 0.000001519 -0.000022630 0.000013417 -0.000020666 0.000013458 0.000001277 -0.000008656 0.000001280 0.000000795 -0.000014589 -0.000023322 0.000014567 0.000009628 -0.000010845 0.000009567 0.000008340 0.000026299 -0.000012126 -0.000002366 -0.000007975 0.000012416 0.000008019 0.000009223 0.000001352 0.000000782 0.000000923 0.000002219 0.000005308 0.000013121 -0.000010855 -0.000003368 -0.000009752 -0.000003723 -0.000009679 0.000005075 -0.000003478 -0.000008605 -0.000013288 -0.000013571 0.000014909 -0.000020310 0.000005134 0.000002187 0.000002941 -0.000002569 -0.000001913 0.000011623 -0.000010085 0.000026847 0.000021808 0.000003203 -0.000023442 0.000020595 -0.000026120 -0.000015287 -0.000008272 -0.000021845 -0.000021298 -0.000002709 0.000021694 -0.000018457 -0.000017807 0.000015929 -0.000002977 0.000001793 0.000013134 0.000015838 0.000005467 -0.000007953 0.000017123 0.000007805 0.000004066 -0.000003987 0.000015450 0.000001384 0.000005268 0.000006237 -0.000016607 -0.000011544 0.000011084 -0.000007170 -0.000016133 -0.000017035 0.000012081 0.000001231 -0.000004710 -0.000015064 0.000002203 -0.000004787 0.000001691 0.000009960 -0.000007126 0.000013130 0.000008989 -0.000008678 0.000001940 0.000005853 0.000000574 0.000002592 -0.000001280 0.000002921 -0.000001002 0.000001121 0.000020956 0.000001620 0.000019527 0.000010807 0.000003463 -0.000008920 -0.000015806 -0.000004705 -0.000004144 -0.000001217 -0.000005211 -0.000006808 -0.000011047 232.19529999999992 AuxInfo=1/0/N:16,19,13,17,18,11,12,14,15,4,5,6,7,8,9,10,3,2,1/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:45NNCCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s2s4;s2s5;s3;s6;s7;s11s12;s10;s10;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000059206 EM64L-G09RevD.01 27-May-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:16,19,13,17,18,11,12,14,15,4,5,6,7,8,9,10,3,2,1/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:45NNCCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s2s4;s2s5;s3;s6;s7;s11s12;s10;s10;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11573.inp" -scrdir="/scratch/" chk=000059206-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 000059206 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| 0.000414 0.000091 0.094625 0.025802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.8032744684 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:16,19,13,17,18,11,12,14,15,4,5,6,7,8,9,10,3,2,1/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:45NNCCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s2s4;s2s5;s3;s6;s7;s11s12;s10;s10;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620830 0.000000 1.521474 3.013204 0.000000 2.532313 2.485262 1.562083 0.000000 2.510565 2.491183 1.562410 2.468683 0.000000 1.488882 4.689287 2.542583 3.897754 3.048834 0.000000 1.486584 4.544118 2.561225 2.998047 3.877459 2.432968 0.000000 3.048598 1.481360 2.584323 1.539667 2.902751 4.416413 3.540815 0.000000 3.026868 1.482268 2.579481 2.893640 1.539442 3.694314 4.300786 2.442326 0.000000 2.528182 4.415923 1.554747 2.562175 2.580777 3.046929 3.176848 3.947264 3.955805 0.000000 2.498744 5.480283 3.878078 5.006128 4.303832 1.544471 2.922103 5.190067 4.521964 4.536635 0.000000 2.496388 5.354855 3.891089 4.317315 4.948406 2.917268 1.545471 4.442313 5.049682 4.627287 2.522700 0.000000 2.961901 6.158012 4.456592 5.303283 5.284419 2.542183 2.546648 5.516487 5.496831 5.010887 1.544046 1.543884 0.000000 3.301420 5.302052 2.590004 2.998935 3.882889 3.961382 3.318747 4.501608 5.124001 1.422879 5.293386 4.811872 5.381677 0.000000 3.439540 5.238397 2.601502 3.813795 2.958243 3.387139 4.294562 5.086071 4.484224 1.421287 4.907763 5.594898 5.634908 2.427896 0.000000 4.732630 1.474074 4.402114 3.811502 3.815704 5.728577 5.541376 2.452819 2.454048 5.860353 6.228392 6.053680 6.872942 6.717254 6.668982 0.000000 4.542156 6.641938 3.896747 4.375059 5.033207 4.914540 4.483556 5.895684 6.391929 2.473788 6.223126 5.873912 6.264367 1.411778 2.812260 8.079409 0.000000 4.644730 6.591392 3.904880 4.971075 4.357889 4.464333 5.250141 6.354880 5.890365 2.473007 5.898886 6.533867 6.485187 2.811633 1.412621 8.039589 2.435334 0.000000 5.107495 7.207715 4.422957 5.208364 5.235155 5.135594 5.338178 6.706795 6.725246 2.870160 6.498948 6.663989 6.775918 2.450913 2.451431 8.673844 1.413502 1.412926 0.000000 2.843499 3.428931 2.230079 1.103397 3.470084 4.256685 2.733249 2.166711 3.921318 2.836359 5.262624 4.081488 5.243763 2.738422 4.232205 4.607796 4.075109 5.201272 5.148462 0.000000 3.465614 2.715052 2.162926 1.105966 2.670157 4.692588 4.021221 2.163179 3.239489 2.738646 5.933241 5.399375 6.328166 3.138885 3.809783 4.068859 4.358735 4.865511 5.101699 1.771433 0.000000 3.455950 2.736153 2.172097 2.689148 1.106245 4.035593 4.702610 3.267101 2.168358 2.758307 5.371198 5.908541 6.315278 3.975083 2.975616 4.086175 5.003128 4.249997 5.125423 3.709753 2.413106 0.000000 2.792448 3.428073 2.228322 3.469180 1.104184 2.746091 4.252794 3.921622 2.156922 2.876471 3.985793 5.179655 5.187454 4.287336 2.779060 4.601491 5.266957 4.129673 5.213661 4.383008 3.699148 1.776385 0.000000 2.127263 4.512735 2.684740 4.143304 2.594345 1.102154 3.391734 4.587817 3.271043 3.219205 2.170799 3.920990 3.491527 4.403706 3.220177 5.538880 5.317057 4.385158 5.318965 4.737706 4.772713 3.551301 1.956880 0.000000 2.163118 5.537206 2.941395 4.343411 3.656216 1.118989 2.711173 5.151420 4.590815 2.851505 2.181260 3.325543 2.816875 3.561210 2.990499 6.688970 4.249866 3.784164 4.354135 4.546002 5.042414 4.479309 3.291250 1.786487 0.000000 2.164640 5.412084 2.959947 3.531535 4.393651 2.716014 1.119791 4.399796 5.108318 2.995759 3.335682 2.180890 2.824113 2.803620 4.018266 6.525354 3.726338 4.712293 4.599267 3.111967 4.404109 5.107916 4.661538 3.718433 2.511567 0.000000 2.125913 4.245577 2.722393 2.532906 4.091463 3.392772 1.102220 2.988465 4.372872 3.442095 3.921244 2.166493 3.491324 3.369816 4.752572 5.192871 4.621891 5.712782 5.668524 1.992958 3.559049 4.774982 4.711156 4.230481 3.717964 1.791186 0.000000 4.054860 2.108584 3.532705 2.172681 3.888881 5.472525 4.303678 1.107333 3.389922 4.731024 6.205297 5.165738 6.386594 5.064666 5.928346 2.659085 6.414497 7.118469 7.336939 2.467317 2.486428 4.053941 4.949779 5.687392 6.157095 5.111461 3.532146 0.000000 2.727555 2.157238 2.865962 2.187108 3.354485 4.067495 2.998214 1.119766 2.762245 4.300262 4.541669 3.579069 4.714400 4.814049 5.467376 2.751790 6.223920 6.744113 7.075478 2.517251 3.092986 3.995954 4.206302 4.402937 4.887483 4.012913 2.494425 1.797982 0.000000 2.690814 2.157439 2.851158 3.338191 2.179422 3.197818 3.908914 2.757090 1.119029 4.298712 3.693377 4.347382 4.682206 5.428273 4.863153 2.757500 6.716900 6.268354 7.084476 4.204695 3.965610 3.090934 2.489903 2.877856 4.239056 4.816857 4.127447 3.765291 2.605206 0.000000 4.027697 2.108166 3.529581 3.881312 2.172791 4.458903 5.364768 3.389026 1.107238 4.747668 5.228254 6.049171 6.356554 6.000679 5.028719 2.656335 7.190627 6.399778 7.371296 4.948234 4.026615 2.487285 2.462556 3.814899 5.341904 6.142988 5.478530 4.201923 3.766833 1.800066 0.000000 2.759937 5.030336 4.082855 5.047262 4.249022 2.172330 3.343408 4.905260 4.086607 5.047932 1.107736 2.813837 2.181168 5.914493 5.485860 5.556829 6.979072 6.619859 7.298780 5.422719 5.988192 5.353522 3.999627 2.479338 3.092027 4.030737 4.161623 5.906800 4.180513 3.095278 4.712257 0.000000 3.448115 6.370892 4.693711 5.958646 4.962239 2.175872 3.917195 6.205807 5.265653 5.154104 1.107651 3.493727 2.195329 5.950913 5.252898 7.109990 6.716671 6.106227 6.794005 6.252414 6.818628 5.990546 4.423045 2.491890 2.484467 4.140334 4.962019 7.248035 5.608044 4.457776 5.828656 1.788775 0.000000 3.445312 6.183700 4.712366 4.942105 5.908705 3.912128 2.175999 5.106960 6.036411 5.291720 3.494082 1.107653 2.195651 5.198453 6.328515 6.844065 6.150915 7.135516 7.065190 4.477817 6.004548 6.807619 6.200240 4.960515 4.129097 2.480975 2.488250 5.668677 4.237802 5.379674 7.066919 3.839602 4.352668 0.000000 2.756963 4.885761 4.095276 4.326826 4.931119 3.339406 2.170713 4.060515 4.690730 5.133226 2.812701 1.107757 2.180412 5.464776 6.137879 5.349559 6.653127 7.218990 7.453237 4.219438 5.430975 5.918090 5.243135 4.164937 4.022275 3.090177 2.467771 4.739553 3.042651 3.886113 5.650497 2.650882 3.838480 1.788838 0.000000 3.402510 6.878458 4.764721 5.698344 5.729148 2.830681 2.836744 6.166162 6.192800 4.974547 2.179079 2.179496 1.109863 5.166304 5.493129 7.732484 5.830585 6.124243 6.285163 5.532168 6.659998 6.686855 5.570096 3.824388 2.648124 2.657852 3.829731 7.023756 5.467169 5.490782 7.064073 3.093035 2.494732 2.496294 3.092936 0.000000 3.952696 6.870276 5.469948 6.238684 6.196948 3.508745 3.512013 6.269556 6.227098 6.106343 2.195852 2.195337 1.106581 6.473321 6.709410 7.406840 7.345270 7.556158 7.854053 6.172348 7.292981 7.260785 6.072644 4.339666 3.836895 3.842506 4.336211 7.095080 5.359578 5.300340 7.028805 2.504970 2.565859 2.565392 2.504010 1.782098 0.000000 3.350626 5.164651 2.795096 2.697721 4.247056 4.307862 3.003178 4.112371 5.246872 2.186573 5.474331 4.479429 5.331062 1.095046 3.429311 6.490573 2.160065 3.906349 3.431265 2.061377 2.972659 4.400534 4.838051 4.898505 4.062973 2.582533 2.737677 4.512987 4.359909 5.499507 6.219132 6.014961 6.268452 4.712964 5.076336 5.194904 6.371663 0.000000 3.590866 5.049146 2.815337 4.151928 2.591288 3.314952 4.725039 5.193303 4.065865 2.185342 4.786074 5.886941 5.779402 3.429574 1.094769 6.402888 3.906706 2.160283 3.431131 4.787249 4.148330 2.633194 2.077681 2.796987 3.129831 4.637628 5.255433 6.115761 5.572951 4.453597 4.414614 5.235944 5.026180 6.748278 6.305318 5.762549 6.793653 4.350375 0.000000 5.426371 2.120208 5.006394 4.095776 4.606611 6.569135 6.044551 2.690867 3.407707 6.397577 7.092072 6.594223 7.581497 7.085920 7.315757 1.105305 8.442365 8.637051 9.147733 4.740265 4.236071 4.733599 5.500771 6.473759 7.478822 7.008396 5.510081 2.418377 3.092239 3.776161 3.652867 6.459039 8.031421 7.262109 5.878206 8.420992 8.112502 6.730072 7.159407 0.000000 5.416257 2.120015 5.004038 4.600922 4.096726 6.232857 6.394089 3.406446 2.690550 6.401257 6.747007 6.905193 7.569219 7.388881 7.021532 1.105196 8.702831 8.392560 9.157771 5.503515 4.712281 4.246917 4.732730 5.858146 7.205397 7.350866 6.148987 3.655552 3.771008 3.098202 2.413943 6.025300 7.521965 7.765088 6.210280 8.433670 8.086488 7.284663 6.603925 1.788567 0.000000 4.642735 2.176984 4.678731 4.228072 4.232531 5.557542 5.340188 2.791039 2.793454 6.216326 5.781054 5.568022 6.348915 7.059294 7.062284 1.120743 8.452241 8.455336 9.082061 4.910078 4.728080 4.744037 4.898476 5.458425 6.592085 6.405325 5.060015 3.095540 2.619907 2.628098 3.093332 4.988815 6.666578 6.345309 4.726775 7.299005 6.743601 6.786092 6.793352 1.799938 1.799831 0.000000 5.317584 7.400252 4.762623 5.011501 6.001064 5.774180 4.995592 6.509391 7.288693 3.459673 6.976451 6.320325 6.810909 2.173701 3.908444 8.803399 1.096244 3.432367 2.179677 4.503060 4.993193 5.962844 6.307342 6.284995 5.087878 4.151518 5.006864 6.899914 6.806478 7.593625 8.135321 7.757316 7.496871 6.415635 7.141721 6.303656 7.852041 2.475628 5.002929 9.071137 9.495294 9.162660 0.000000 5.473673 7.319206 4.774634 5.920472 4.969986 5.080731 6.186302 7.239302 6.491337 3.458792 6.454956 7.386440 7.170636 3.907895 2.174490 8.738156 3.432397 1.096322 2.179007 6.238023 5.767958 4.808726 4.552063 4.834985 4.383736 5.663982 6.721796 8.037576 7.639611 6.875770 6.856530 7.174187 6.499820 8.031342 8.063045 6.782772 8.201777 5.002639 2.475841 9.392366 8.983263 9.167861 4.344132 0.000000 6.161627 8.286967 5.518596 6.270292 6.298238 6.104675 6.315778 7.781046 7.801442 3.965929 7.408375 7.587323 7.631712 3.445878 3.446363 9.756019 2.184294 2.183678 1.095775 6.156104 6.118022 6.142096 6.224622 6.284811 5.240447 5.492876 6.651096 8.376782 8.152550 8.163727 8.414897 8.261965 7.617398 7.916256 8.430641 7.037592 8.683139 4.334803 4.334503 10.214205 10.225789 10.176608 2.518451 2.517432 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:16,19,13,17,18,11,12,14,15,4,5,6,7,8,9,10,3,2,1/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:45NNCCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s2s4;s2s5;s3;s6;s7;s11s12;s10;s10;s2;s14;s15;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4564081 0.3095034 0.2329838 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= 12872 LenP2D= 41539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.04D-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= 235 236 236 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -771.464879656501 -771.574019538880 -0.109139882379 -771.803910702950 -0.229891164070 -771.805399124577 -0.001488421628 -771.811580871073 -0.006181746496 -771.811771617783 -0.000190746710 -771.811788845564 -0.000017227781 -771.811586492522 0.000202353041 -771.811587028031 -0.000000535509 -771.811587061641 -0.000000033610 -771.811587244617 -0.000000182976 -771.811587265010 -0.000000020393 -771.811587265862 -0.000000000852 -771.811587265964 -0.000000000102 -771.811587265928 0.000000000035 -771.811587266 15 7.676503586363e+02 -4.855512102124e+03 1.784246881753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470266. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. 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= 3.07D+02 7.16D+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= 6.33D+01 1.61D+00. 135 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.18D-01 5.83D-02. 135 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.83D-05 7.62D-04. 61 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.47D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.24D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.01D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 605 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.658 7.650 166.578 -0.217 -4.549 176.603 370.233 16.397 254.486 0.519 -15.038 343.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4896.800S 2017-05-27T20:10:31.000+02:00 -13.98135 -13.97593 -9.93764 -9.90747 -9.90621 -9.90619 -9.90557 -9.90452 -9.90131 -9.90119 -9.90111 -9.90052 -9.89771 -9.89744 -9.88661 -9.88546 -9.88506 -9.88487 -9.88425 -0.83900 -0.82330 -0.76987 -0.72924 -0.69053 -0.68018 -0.66767 -0.66659 -0.66487 -0.61296 -0.57144 -0.56889 -0.54629 -0.54279 -0.53004 -0.51561 -0.49334 -0.47494 -0.45838 -0.43575 -0.41996 -0.40575 -0.40407 -0.40244 -0.39441 -0.38829 -0.38037 -0.37586 -0.37019 -0.36817 -0.36120 -0.35474 -0.35071 -0.34067 -0.33177 -0.32610 -0.31593 -0.30714 -0.30509 -0.29990 -0.29806 -0.29512 -0.29060 -0.27899 -0.27263 -0.27044 -0.26466 -0.25154 -0.22044 -0.21659 -0.16107 -0.14657 -0.03344 -0.03241 0.06752 0.07803 0.09194 0.09358 0.09501 0.10337 0.10656 0.10867 0.11647 0.12185 0.12611 0.13222 0.13564 0.13637 0.13828 0.14036 0.14746 0.15106 0.15387 0.15854 0.16349 0.16697 0.17315 0.18329 0.18500 0.18660 0.19242 0.19805 0.20481 0.20814 0.20988 0.21181 0.21583 0.21891 0.22501 0.22683 0.23132 0.23259 0.24076 0.24254 0.25059 0.25526 0.26041 0.26909 0.28128 0.28716 0.29235 0.29693 0.30381 0.30506 0.31009 0.31846 0.32758 0.33228 0.33697 0.34807 0.35486 0.36006 0.36093 0.36818 0.37274 0.38030 0.38630 0.39369 0.39505 0.40373 0.41000 0.41465 0.42082 0.42532 0.42821 0.43607 0.43963 0.45652 0.46328 0.46896 0.48144 0.49227 0.49481 0.50365 0.51573 0.51946 0.52120 0.53328 0.55206 0.56069 0.58672 0.59479 0.60774 0.61688 0.62676 0.63914 0.65562 0.66086 0.68080 0.69591 0.72316 0.73752 0.78018 0.78593 0.83250 0.84488 0.86968 0.88594 0.88966 0.91518 0.92085 0.92554 0.94187 0.94499 0.95700 0.97261 0.98897 0.99684 1.00832 1.01400 1.02414 1.03654 1.04252 1.06273 1.07482 1.08908 1.09614 1.09898 1.11245 1.11846 1.13488 1.14173 1.14730 1.16635 1.17630 1.18420 1.18829 1.22968 1.23248 1.23288 1.25089 1.26309 1.28858 1.29960 1.33716 1.34295 1.40728 1.41751 1.46078 1.49743 1.52520 1.55079 1.58550 1.65163 22.35286 22.49638 22.54478 22.56166 22.57420 22.59984 22.61288 22.62300 22.62617 22.66398 22.66973 22.68956 22.69200 22.69634 22.72653 22.74177 22.79134 31.55409 31.60730 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 -0.147327 -0.043265 0.290089 -0.518687 -0.498738 -0.354645 -0.374554 -0.406781 -0.410628 0.444311 -0.401885 -0.401010 -0.405081 -0.351081 -0.369900 -0.618237 -0.281036 -0.272241 -0.243817 0.190837 0.237701 0.230871 0.180593 0.198346 0.194346 0.196860 0.206762 0.203759 0.199167 0.201787 0.201264 0.199296 0.189019 0.188872 0.199763 0.191022 0.213161 0.217723 0.224884 0.220301 0.220791 0.185066 0.222966 0.222397 0.226958 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 -0.147327 -0.043265 0.290089 -0.090149 -0.087273 0.038048 0.029068 -0.003855 -0.007576 0.444311 -0.013571 -0.012375 -0.000898 -0.133358 -0.145016 0.007920 -0.058069 -0.049844 -0.016859 0.00000 -1.65118990e-02 4.40214909e-01 -1.52889577e-02 2.27658428e+02 7.64967515e+00 1.66578027e+02 -2.16641381e-01 -4.54876853e+00 1.76603500e+02 -10.1264 0.0005 0.0006 0.0009 8.7492 14.0027 17.3290 52.2343 60.2570 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 15.0448 52.1334 60.2532 62.3894 127.4354 137.4227 152.2004 187.6153 216.6048 235.0585 236.9949 265.4056 299.3169 304.8731 306.8321 335.7568 349.7414 379.8063 396.3559 402.7488 441.5657 444.9117 468.7416 500.6791 506.7772 537.6953 576.4220 617.5541 639.5948 674.2360 703.1978 746.3705 764.6861 804.0724 807.5413 808.7096 847.8515 848.4665 856.9087 896.5473 909.6736 920.6263 941.3940 951.5073 956.1596 971.3128 990.2538 991.2559 993.6502 1013.4471 1030.9692 1032.7695 1058.4703 1064.1914 1072.5761 1077.5763 1084.8419 1088.3100 1119.4264 1129.8717 1134.2902 1143.3725 1146.8348 1153.6273 1172.1582 1189.4598 1191.2036 1199.9971 1205.4985 1242.9459 1256.3809 1264.8656 1267.5763 1291.5646 1293.2482 1304.0570 1318.3818 1326.4424 1334.2394 1339.7393 1347.6436 1350.2478 1351.4066 1361.4652 1373.8488 1375.4945 1381.7711 1427.7978 1433.0910 1450.9252 1455.2886 1456.3850 1458.7242 1459.6970 1465.7319 1471.9371 1474.8161 1476.5433 1480.4323 1482.8838 1485.8878 1584.9734 1608.3170 2843.2780 2854.0775 2858.5513 2866.1550 2873.5165 2967.1008 2979.3977 2980.2741 3000.1933 3004.1566 3012.2908 3016.2397 3022.7364 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