Gaussian 09 GINC-KIMIK2031 CBGUSER 000289218 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2221999999998 0 1 AuxInfo=1/0/N:9,10,23,24,21,22,7,8,18,17,11,12,19,14,20,15,13,16,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:45OO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s6;s6;s4;s4;s1s3;s11;s5s12s14;s2s4;s13s16;s14;s18;s5s19;s19;s20;s21;s22s23;s7;s7;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6751.inp" -scrdir="/scratch/" chk=000289218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289218 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 16 17 18 18 19 19 20 21 21 22 22 23 23 24 8 13 16 6 13 27 11 12 16 15 20 7 9 10 8 25 26 28 29 30 31 32 33 34 35 14 36 37 15 38 39 17 15 18 17 40 19 41 20 21 22 23 42 24 43 24 44 45 1.4555 1.367 1.2225 1.4957 1.3916 1.0186 1.5052 1.4983 1.4314 1.3178 1.4039 1.5473 1.537 1.538 1.5192 1.1059 1.1107 1.1069 1.1045 1.0977 1.096 1.096 1.0963 1.0972 1.0951 1.4987 1.1128 1.1156 1.5101 1.1121 1.1134 1.3652 1.4572 1.3608 1.4573 1.0856 1.4398 1.0881 1.4245 1.4251 1.4292 1.3757 1.0892 1.3744 1.091 1.423 1.089 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 13 11 11 12 15 3 3 3 7 7 9 6 6 6 8 8 25 1 1 1 7 7 28 6 6 6 30 30 31 6 6 6 33 33 34 4 4 4 14 14 36 4 4 4 15 15 38 1 1 3 11 11 15 5 5 12 2 2 4 13 13 16 14 14 19 18 18 20 5 5 19 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 13 27 27 12 16 16 20 7 9 10 9 10 10 8 25 26 25 26 26 7 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 3 17 17 15 18 18 12 14 14 4 17 17 16 40 40 19 41 41 20 21 21 19 22 22 23 42 42 24 43 43 24 44 44 23 45 45 118.7426 125.3652 116.4541 117.9063 110.488 117.2965 120.8048 116.6441 108.8843 107.9049 108.6433 110.1361 111.0147 110.1799 110.3955 110.3739 109.8867 110.9394 109.567 105.5683 110.4015 100.9404 107.2809 113.569 113.5819 110.1658 111.8335 112.226 111.1846 107.0264 107.3758 106.9021 111.9655 111.8976 111.4863 106.6109 107.0495 107.5314 105.208 108.1188 111.0109 112.0853 113.22 107.1387 104.7481 112.4452 108.8812 111.9796 111.1775 107.6124 119.1037 117.6099 123.1381 109.4944 131.1691 119.3359 125.713 124.5394 109.7474 117.6163 126.6942 115.3618 123.7793 120.3903 115.7146 118.2202 122.4263 119.3535 118.9929 122.1835 118.8236 122.2674 117.8604 119.8722 120.362 118.7892 120.8488 119.7172 118.3537 121.9291 120.5952 120.668 118.7368 120.6297 120.5942 118.776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 13 13 13 27 27 27 6 6 27 27 12 12 12 16 16 16 11 11 11 16 16 16 11 11 12 12 20 20 15 15 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 6 6 6 25 25 25 26 26 26 4 4 36 36 37 37 4 4 38 38 39 39 1 1 3 3 11 11 18 18 11 11 15 15 2 2 4 4 14 14 41 41 18 18 21 21 18 18 20 20 5 5 19 19 19 19 42 42 20 20 43 43 21 21 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 13 13 6 6 6 6 6 6 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 15 15 20 20 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 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 28 29 3 17 7 9 10 7 9 10 1 17 1 17 14 36 37 14 36 37 15 38 39 15 38 39 2 17 2 17 12 14 19 22 8 25 26 8 25 26 8 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 28 29 1 28 29 1 28 29 15 18 15 18 15 18 5 14 5 14 5 14 16 40 16 40 5 12 5 12 19 41 19 41 13 40 13 40 20 21 20 21 5 22 5 22 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 -46.5342 -166.9588 77.7098 17.5564 -166.7309 16.6169 136.1463 -104.4076 -169.5516 -50.0221 69.4239 -2.3511 -177.8136 -176.1015 8.436 5.6242 -114.3038 128.4496 -138.2793 101.7927 -15.4539 -5.4661 -127.3023 113.536 136.9778 15.1415 -104.0201 -13.9448 172.184 -153.964 32.1648 -179.8501 -0.011 -0.0899 179.9399 -43.7406 -166.7523 77.2209 -161.8727 75.1157 -40.9112 75.8199 -47.1917 -163.2186 -55.9964 64.2999 -176.0168 62.7372 -176.9665 -57.2832 -174.4639 -54.1675 65.5157 -59.7399 59.8857 -179.6422 -179.4444 -59.8187 60.6533 58.2736 177.8993 -61.6286 59.5559 172.086 -60.986 -177.7628 -65.2326 61.6954 -61.596 50.9341 177.8621 -3.517 176.7716 113.7474 -65.964 -124.9118 55.3769 -176.9523 3.1885 -54.8116 125.3292 65.6055 -114.2537 15.016 -169.067 -169.4579 6.459 -179.6463 0.2149 0.1045 179.9657 179.5969 -0.3899 -0.091 179.9222 39.1794 -136.9117 -147.5961 36.3128 -0.003 -179.9812 179.9842 0.0059 0.0988 -179.9315 -179.9222 0.0475 179.9484 -0.061 -0.0299 179.9607 179.9378 -0.0629 -0.0332 179.9661 -0.0024 -179.9985 -179.9927 0.0111 0.0006 179.998 -179.9987 -0.0013 0.0174 -179.98 -179.9863 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17391 NPrTT= 88977 LenC2= 13658 LenP2D= 42370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.45D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00164 0.00268 0.00293 0.00322 0.00689 0.00840 0.00986 0.01003 0.01294 0.01373 0.01412 0.01522 0.01682 0.01739 0.01773 0.01932 0.01949 0.01960 0.02080 0.02086 0.02100 0.02158 0.02184 0.02228 0.02279 0.02493 0.03605 0.03999 0.04450 0.04604 0.05047 0.05344 0.05455 0.05465 0.05497 0.05520 0.05596 0.05930 0.06104 0.06935 0.07087 0.07417 0.07902 0.08495 0.08564 0.08634 0.08834 0.09538 0.11566 0.11875 0.13312 0.15143 0.15483 0.15728 0.15995 0.15997 0.16000 0.16000 0.16003 0.16003 0.16017 0.16026 0.16043 0.16242 0.16513 0.19969 0.21926 0.22002 0.22543 0.23301 0.23488 0.23817 0.24223 0.24391 0.24639 0.24930 0.24988 0.25163 0.26447 0.26985 0.28400 0.28730 0.28932 0.29523 0.30032 0.30900 0.31359 0.31806 0.32065 0.32214 0.32282 0.32442 0.32557 0.32717 0.32951 0.33049 0.33204 0.33946 0.34051 0.34118 0.34130 0.34223 0.34234 0.34374 0.34705 0.34880 0.34920 0.34954 0.35067 0.35549 0.36223 0.38091 0.38636 0.39131 0.39383 0.40683 0.41503 0.42463 0.43795 0.44598 0.45462 0.48130 0.49342 0.49872 0.51691 0.53192 0.59854 0.88927 RFO step: Lambda=-2.37395012D-08. 1 2 3 0.00182219 0.00000137 0.00000000 0.00000084 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.80784 2.62411 2.41986 2.82710 2.63921 1.93090 2.80978 2.79638 2.65507 2.52907 2.63656 2.94380 2.93255 2.92734 2.89426 2.08846 2.08936 2.07901 2.09289 2.08729 2.09099 2.08945 2.09049 2.08702 2.08833 2.85442 2.09397 2.09362 2.86781 2.09627 2.09750 2.61891 2.71813 2.62631 2.77305 2.06908 2.71630 2.07213 2.74595 2.70634 2.70232 2.64073 2.07301 2.64162 2.06820 2.70473 2.07025 2.07034 2.00240 2.20144 2.02058 2.01302 1.98662 2.06982 2.22578 2.02871 1.87850 1.92088 1.88273 1.92580 1.93220 1.92276 1.92133 1.91271 1.92506 1.93654 1.88732 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0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00007 0.00008 0.00011 0.00024 0.00026 0.00059 0.00050 0.00051 -0.00027 -0.00036 -0.00035 -0.00060 -0.00062 0.00027 0.00025 -0.00021 -0.00021 -0.00025 0.00069 0.00069 0.00065 0.00014 0.00005 0.00005 -0.00086 -0.00095 -0.00095 -0.00046 -0.00029 0.00058 0.00075 0.00011 0.00005 0.00004 -0.00001 -0.00027 -0.00034 -0.00031 -0.00021 -0.00027 -0.00024 -0.00019 -0.00026 -0.00023 -0.00023 -0.00023 -0.00020 -0.00029 -0.00029 -0.00025 -0.00028 -0.00028 -0.00024 0.00006 0.00005 0.00004 0.00002 0.00000 0.00000 0.00007 0.00005 0.00005 -0.00002 -0.00004 -0.00005 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00020 0.00022 0.00023 0.00025 0.00023 0.00025 -0.00006 -0.00001 -0.00007 -0.00002 -0.00004 0.00002 0.00067 0.00022 0.00068 0.00023 -0.00006 -0.00012 -0.00009 -0.00014 0.00001 0.00001 0.00004 0.00004 0.00034 0.00080 0.00015 0.00061 0.00004 0.00004 0.00004 0.00003 -0.00008 -0.00003 -0.00008 -0.00003 0.00001 0.00000 0.00001 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0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00012 0.00009 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00015 -0.00012 -0.00011 0.00059 0.00074 0.00088 0.00092 0.00086 -0.00057 -0.00053 -0.00060 -0.00101 -0.00117 0.00047 0.00031 -0.00089 -0.00114 -0.00119 -0.00022 -0.00047 -0.00052 0.00070 0.00063 0.00059 -0.00004 -0.00011 -0.00015 -0.00023 0.00027 0.00055 0.00105 0.00017 0.00009 0.00013 0.00000 -0.00044 -0.00043 -0.00048 -0.00054 -0.00054 -0.00058 -0.00043 -0.00043 -0.00047 0.00000 0.00003 -0.00002 0.00004 0.00008 0.00003 0.00001 0.00004 -0.00001 -0.00011 -0.00011 -0.00007 -0.00011 -0.00012 -0.00007 -0.00006 -0.00006 -0.00002 0.00010 0.00006 0.00008 0.00006 0.00002 0.00004 0.00015 0.00011 0.00013 0.00073 0.00068 0.00080 0.00075 0.00087 0.00082 -0.00027 -0.00020 -0.00025 -0.00018 -0.00026 -0.00019 0.00118 0.00068 0.00135 0.00085 -0.00027 -0.00034 -0.00023 -0.00030 0.00019 0.00025 0.00014 0.00019 0.00058 0.00109 0.00004 0.00055 0.00006 0.00003 0.00001 -0.00002 -0.00020 -0.00007 -0.00018 -0.00005 0.00007 0.00004 0.00004 0.00001 0.00015 0.00013 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 2.80789 2.62417 2.41984 2.82699 2.63913 1.93088 2.80979 2.79639 2.65506 2.52907 2.63659 2.94379 2.93254 2.92744 2.89429 2.08845 2.08936 2.07901 2.09288 2.08726 2.09098 2.08945 2.09050 2.08701 2.08834 2.85441 2.09391 2.09368 2.86786 2.09627 2.09748 2.61894 2.71813 2.62631 2.77311 2.06907 2.71630 2.07213 2.74593 2.70633 2.70230 2.64075 2.07301 2.64164 2.06820 2.70471 2.07025 2.07034 2.00239 2.20171 2.02073 2.01302 1.98662 2.06982 2.22575 2.02870 1.87850 1.92097 1.88273 1.92579 1.93223 1.92267 1.92132 1.91267 1.92503 1.93656 1.88731 1.88047 1.89824 1.81526 1.90636 1.96800 1.95635 1.91358 1.92854 1.93828 1.93123 1.89123 1.89173 1.88128 1.93746 1.93585 1.92779 1.88100 1.88231 1.89773 1.79662 1.93321 1.92945 1.97590 1.97852 1.85190 1.79371 1.96093 1.96456 1.93792 1.93085 1.87646 2.02942 2.11890 2.13438 1.92336 2.28791 2.07191 2.16639 2.19232 1.92447 2.06693 2.20056 2.01562 2.19622 2.01693 2.06955 2.06852 2.12610 2.08856 2.06743 2.14051 2.07525 2.13748 2.06463 2.08107 2.10587 2.07616 2.10116 2.10316 2.05188 2.12814 2.09976 2.09658 2.08685 2.10127 2.09561 2.08630 -0.94162 -3.04273 1.19855 0.13813 -2.97064 -0.32114 1.77828 -2.40670 -3.11860 -1.01918 1.07902 0.54974 -2.62499 -2.93467 0.17378 -0.00010 -2.11726 2.11827 -3.09741 1.06862 -0.97904 -0.00212 -2.08633 2.07547 3.09043 1.00622 -1.11516 -0.00470 -3.13394 -3.09520 0.05874 -3.13773 0.00084 0.00129 -3.14128 -0.50663 -2.64113 1.57461 -2.60300 1.54569 -0.52176 1.54713 -0.58737 -2.65482 -0.98709 1.11221 -3.08240 1.08353 -3.10036 -1.01178 -3.06098 -0.96169 1.12689 -0.98536 1.10537 -3.07244 -3.03652 -0.94579 1.15958 1.11178 -3.08067 -0.97530 1.12494 3.12885 -0.98476 -3.03794 -1.03403 1.13555 -0.97917 1.02474 -3.08887 0.00250 -3.13810 2.09036 -1.05025 -2.08216 1.06042 -3.14053 0.00368 -1.04039 2.10382 1.04167 -2.09731 0.20384 -2.97174 -2.90294 0.20467 3.14025 -0.00401 -0.00219 3.13674 -3.14135 0.00003 0.00130 -3.14051 0.07273 -3.03395 -3.08230 0.09420 0.00063 -3.14078 -3.14075 0.00102 -0.00203 3.14054 3.13939 -0.00123 -3.14129 0.00009 0.00048 -3.14132 -3.13953 0.00151 0.00113 -3.14102 0.00038 -3.14153 -3.14100 0.00027 -0.00027 3.14125 -3.14128 0.00023 -0.00050 3.14117 3.14141 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.008388 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.858398e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 16 17 18 18 19 19 20 21 21 22 22 23 23 24 8 13 16 6 13 27 11 12 16 15 20 7 9 10 8 25 26 28 29 30 31 32 33 34 35 14 36 37 15 38 39 17 15 18 17 40 19 41 20 21 22 23 42 24 43 24 44 45 1.4858 1.3886 1.2805 1.496 1.3966 1.0218 1.4869 1.4798 1.405 1.3383 1.3952 1.5578 1.5518 1.5491 1.5316 1.1052 1.1056 1.1002 1.1075 1.1045 1.1065 1.1057 1.1062 1.1044 1.1051 1.5105 1.1081 1.1079 1.5176 1.1093 1.1099 1.3859 1.4384 1.3898 1.4674 1.0949 1.4374 1.0965 1.4531 1.4321 1.43 1.3974 1.097 1.3979 1.0944 1.4313 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 13 11 11 12 15 3 3 3 7 7 9 6 6 6 8 8 25 1 1 1 7 7 28 6 6 6 30 30 31 6 6 6 33 33 34 4 4 4 14 14 36 4 4 4 15 15 38 1 1 3 11 11 15 5 5 12 2 2 4 13 13 16 14 14 19 18 18 20 5 5 19 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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115.5562 118.5757 118.5172 121.8156 119.6672 118.454 122.6429 118.9031 122.4696 118.2944 119.2359 120.6576 118.9538 120.3886 120.5023 117.5644 121.9333 120.3068 120.1261 119.5671 120.3942 120.07 119.5358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 13 13 13 27 27 27 6 6 27 27 12 12 12 16 16 16 11 11 11 16 16 16 11 11 12 12 20 20 15 15 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 6 6 6 25 25 25 26 26 26 4 4 36 36 37 37 4 4 38 38 39 39 1 1 3 3 11 11 18 18 11 11 15 15 2 2 4 4 14 14 41 41 18 18 21 21 18 18 20 20 5 5 19 19 19 19 42 42 20 20 43 43 21 21 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 13 13 6 6 6 6 6 6 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 15 15 20 20 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 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 28 29 3 17 7 9 10 7 9 10 1 17 1 17 14 36 37 14 36 37 15 38 39 15 38 39 2 17 2 17 12 14 19 22 8 25 26 8 25 26 8 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 28 29 1 28 29 1 28 29 15 18 15 18 15 18 5 14 5 14 5 14 16 40 16 40 5 12 5 12 19 41 19 41 13 40 13 40 20 21 20 21 5 22 5 22 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 -53.9421 -174.3288 68.6782 7.8805 -170.2479 -18.4509 101.8347 -137.9431 -178.6499 -58.3643 61.8579 31.5558 -150.3338 -168.1709 9.9395 0.0452 -121.245 121.4358 -177.4557 61.2541 -56.065 -0.1618 -119.5742 118.8817 177.0711 57.6587 -63.8855 -0.2563 -179.5773 -177.3733 3.3057 -179.7886 0.0429 0.0666 -179.9817 -29.0026 -151.3004 90.2461 -149.11 88.5922 -29.8614 88.6686 -33.6292 -152.0828 -56.5557 63.723 -176.6073 62.0792 -177.6421 -57.9724 -175.3818 -55.103 64.5667 -56.4507 63.3396 -176.0339 -173.9734 -54.1831 66.4434 63.7036 -176.5061 -55.8796 64.4485 179.2661 -56.4275 -174.0642 -59.2466 65.0598 -56.1106 58.7071 -176.9865 0.1018 -179.8388 119.7226 -60.218 -119.3487 60.7108 -179.9239 0.2221 -59.5955 120.5505 59.698 -120.156 11.6114 -170.3071 -166.4033 11.6782 179.9388 -0.2099 -0.1123 179.739 -179.9972 -0.0127 0.0664 -179.9491 4.1338 -173.8953 -176.605 5.3659 0.0327 -179.9553 -179.9521 0.0599 -0.1048 179.9439 179.8836 -0.0676 -179.9867 0.0027 0.0253 -179.9853 -179.89 0.0793 0.0633 -179.9675 0.0223 -179.9964 -179.9669 0.0144 -0.0159 179.9795 -179.9838 0.0116 -0.0278 179.9768 179.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:9,10,23,24,21,22,7,8,18,17,11,12,19,14,20,15,13,16,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:45OO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s6;s6;s4;s4;s1s3;s11;s5s12s14;s2s4;s13s16;s14;s18;s5s19;s19;s20;s21;s22s23;s7;s7;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948300 0.000000 2.378195 4.356840 0.000000 4.075601 2.272798 4.841301 0.000000 6.542845 5.675302 7.180320 3.663313 0.000000 2.922763 5.458462 1.495747 6.197885 8.364736 0.000000 2.442928 5.350421 2.475770 6.311320 8.306085 1.547277 0.000000 1.455481 4.172874 2.770631 5.523782 7.888468 2.517996 1.519174 0.000000 4.173571 6.700508 2.452176 7.056132 8.710742 1.536990 2.528590 3.847843 0.000000 3.800977 5.991220 2.464408 7.045648 9.606745 1.537951 2.542848 3.161441 2.521610 0.000000 5.027096 2.716095 6.194349 1.505181 3.681772 7.473717 7.393117 6.420166 8.412225 8.286407 0.000000 4.586503 3.603008 5.006472 1.498273 2.517961 6.345884 6.510398 6.017535 6.902403 7.413177 2.467603 0.000000 1.366978 3.034464 1.391629 3.666687 6.260559 2.565815 2.845745 2.429108 3.676176 3.469066 4.918435 4.045823 0.000000 5.832077 4.021073 6.959790 2.386430 2.457136 8.208531 8.056964 7.226718 8.963399 9.207332 1.498665 2.427134 5.745190 0.000000 5.616863 4.415455 6.373666 2.382690 1.317765 7.631029 7.597676 7.022926 8.169683 8.760735 2.413940 1.510109 5.331132 1.457228 0.000000 2.826758 1.222508 3.771174 1.431363 4.838250 5.052569 5.131476 4.234910 6.102782 5.785146 2.508070 2.547579 2.489945 3.603057 3.620956 0.000000 2.337128 2.397373 2.424363 2.441206 5.319621 3.821410 4.194599 3.658543 4.756401 4.634639 3.814825 2.913698 1.365198 4.684263 4.287335 1.457306 0.000000 6.967548 5.138613 8.250239 3.729596 2.872806 9.446467 9.179297 8.306712 10.192351 10.471107 2.604334 3.706479 7.012458 1.360755 2.432726 4.882132 6.011260 0.000000 7.803503 6.334562 8.960147 4.713290 2.477023 10.119788 9.839797 9.122035 10.692988 11.270579 3.861857 4.251858 7.814856 2.403623 2.755502 5.915506 6.857801 1.439764 0.000000 7.588461 6.525240 8.459165 4.653480 1.403902 9.605789 9.418825 8.906700 9.994154 10.850228 4.244064 3.762634 7.459144 2.774085 2.316617 5.863819 6.534594 2.467888 1.424538 0.000000 9.077147 7.576857 10.339136 6.086227 3.757440 11.460371 11.098610 10.349528 12.031408 12.621960 5.101693 5.676920 9.174940 3.723348 4.178334 7.259236 8.250576 2.507915 1.425120 2.453119 0.000000 8.704213 7.886966 9.460952 5.991120 2.426709 10.542464 10.345215 9.966635 10.770541 11.864023 5.669550 4.943153 8.563490 4.203296 3.612558 7.171623 7.708708 3.778384 2.469829 1.429213 2.823469 0.000000 9.980913 8.724631 11.126878 7.110752 4.211158 12.210664 11.850687 11.227918 12.641727 13.455515 6.285938 6.473799 10.045097 4.833420 4.969876 8.300225 9.159235 3.758140 2.430131 2.807945 1.375716 2.430409 0.000000 9.811471 8.861422 10.725219 7.069270 3.685417 11.785889 11.501466 11.051387 12.054438 13.102701 6.525923 6.162360 9.768584 5.027280 4.740506 8.261097 8.917474 4.259677 2.820346 2.424676 2.431141 1.374385 1.423038 0.000000 3.407144 6.274971 3.431168 7.378852 9.356472 2.192827 1.105889 2.175249 2.906382 2.698585 8.414398 7.608261 3.904413 9.092512 8.666930 6.162677 5.264429 10.181291 10.841436 10.438744 12.068431 11.338702 12.811205 12.470163 0.000000 2.711280 5.623112 2.871280 6.272464 7.783987 2.190204 1.110729 2.161447 2.630281 3.486705 7.336035 6.248727 3.127129 7.800317 7.222983 5.263273 4.350827 8.864929 9.382261 8.867791 10.608006 9.687744 11.261244 10.834724 1.765234 0.000000 3.286248 4.784231 1.018596 4.977188 7.276207 2.152262 3.406577 3.774282 2.668916 2.824952 6.418380 5.045794 2.073893 7.174439 6.497645 4.065411 2.630162 8.505220 9.186152 8.614520 10.593900 9.589870 11.354609 10.894926 4.286490 3.751077 0.000000 1.988772 4.430095 3.780781 5.832775 7.952895 3.507486 2.208602 1.106912 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3.984762 10.494532 10.604115 9.757901 10.944867 11.565088 2.967762 4.603002 7.976273 2.177306 3.446757 5.453110 6.718334 1.096524 2.197445 3.480882 2.764254 4.678790 4.154264 4.942208 11.668438 10.428797 9.116595 10.006142 10.034794 10.303973 11.102536 11.951636 11.608963 11.491995 12.564496 3.122522 3.130007 5.307589 5.298321 6.837284 0.000000 10.683660 8.026978 11.279037 6.467586 4.673775 12.645143 12.893786 12.151839 12.944758 13.702057 5.336801 6.323072 10.211300 4.127458 4.862948 7.759646 8.881000 2.749962 2.185288 3.476586 1.096989 3.940704 2.169581 3.451733 13.979882 12.686372 11.109885 12.460887 12.425911 12.271184 12.975220 13.971185 13.628130 13.703229 14.709466 5.553477 5.560708 6.908198 6.896339 8.791588 2.541713 0.000000 10.261313 8.536830 9.789063 6.246860 2.610595 11.067528 11.852688 11.624035 10.933217 11.983808 6.232791 5.039846 9.243967 4.832389 3.940859 7.572696 7.915011 4.647202 3.465789 2.165910 3.937870 1.094444 3.460526 2.184109 12.927628 11.685752 9.241376 12.300282 11.876014 10.349253 10.572747 11.962000 11.578042 12.296426 12.923571 6.877260 6.876514 5.159818 5.154776 7.226320 5.615292 5.034826 0.000000 12.480787 10.026177 12.717878 8.147636 5.337609 14.079734 14.525066 13.949395 14.195854 15.099493 7.296707 7.594797 11.812649 5.871875 6.082011 9.530909 10.435530 4.679247 3.452450 3.943307 2.165572 3.440549 1.095530 2.190022 15.626759 14.305177 12.391819 14.375766 14.219294 13.521001 14.066296 15.232238 14.882124 15.211987 16.097846 7.638840 7.644282 8.026217 8.014477 10.117293 4.865246 2.502194 4.361682 0.000000 12.314190 10.244890 12.097821 8.071445 4.589237 13.412014 14.087312 13.734898 13.336161 14.363401 7.652350 7.109535 11.419617 6.142829 5.748198 9.466333 10.051188 5.382305 3.945434 3.449139 3.439179 2.165437 2.189722 1.095579 15.179856 13.884851 11.612173 14.318362 13.994722 12.704419 13.035177 14.364679 14.000444 14.611598 15.325641 8.167970 8.170135 7.350867 7.342010 9.489685 6.020945 4.348606 2.525795 2.511946 0.000000 0.7914670 0.0757565 0.0703944 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= 267 268 268 268 268 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 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= 17391 NPrTT= 88977 LenC2= 13240 LenP2D= 41126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.47D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.50770928215 -1049.53437534034 -0.026666058192 -1049.14205233575 0.392323004593 -1049.78391795631 -0.641865620569 -1049.70549412980 0.078423826517 -1049.89558127798 -0.190087148185 -1049.92784926347 -0.032267985484 -1049.93134998052 -0.003500717052 -1049.93222757145 -0.000877590931 -1049.93238756035 -0.000159988894 -1049.93246047811 -0.000072917764 -1049.93249124429 -0.000030766186 -1049.93275952595 -0.000268281660 -1049.93275852875 0.000000997205 -1049.93276028265 -0.000001753897 -1049.93276035734 -0.000000074696 -1049.93276040673 -0.000000049388 -1049.93276041012 -0.000000003387 -1049.93276041044 -0.000000000321 -1049.93276041049 -0.000000000055 -1049.93276041052 -0.000000000022 -1049.93276041 21 1.045580028828e+03 -6.281002809504e+03 2.268166146305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69395999e+00 1.05594917e+00 -6.42454865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009373930 -0.003530898 -0.004743479 0.020197248 -0.071433641 -0.014886194 0.005427527 -0.004208068 -0.011490797 -0.004767038 0.007777352 -0.018914339 -0.010123517 0.013023307 -0.006261596 -0.004387893 0.004970263 0.004966063 -0.000236944 0.005601671 -0.006308472 -0.002280778 -0.010444960 -0.008005810 0.000386310 0.004106661 -0.003342584 0.004927868 -0.004190748 0.001257606 0.007296077 -0.008304458 0.009605480 0.005953122 0.004680010 0.009984915 0.003609136 0.011292479 0.009543608 0.023280396 0.017159265 0.007766623 0.002282152 -0.021200829 0.005269156 -0.027938620 0.046969647 0.017528749 -0.008375461 0.005604321 0.008664068 -0.018071852 -0.001225183 -0.007239170 -0.001950108 -0.013106296 0.001134827 0.010575552 0.016627456 0.001676566 0.007449941 -0.009930311 0.004688523 0.015712005 0.003344481 0.006142686 -0.012020865 0.006912742 -0.006165470 -0.015704341 -0.000341637 -0.006573776 0.001423615 -0.001048482 0.003063476 -0.000981048 -0.001991017 0.003205567 -0.001699877 -0.001155212 0.001582571 0.008793694 0.000633693 0.000584693 0.004617116 -0.000953781 -0.002829355 -0.004840031 -0.000573971 -0.002075535 0.001847920 0.001258173 0.007202800 0.005518032 -0.000415753 -0.003734423 -0.000846767 0.004247348 0.004990909 -0.002145405 -0.004490350 0.000152812 0.005540003 0.001560457 -0.004966111 -0.001593036 -0.002160280 -0.003699551 0.001850511 0.005397256 0.004125218 -0.001118701 -0.003237687 0.002682070 -0.002213445 0.002809190 -0.004676005 0.001538346 0.007440025 0.002004880 -0.001506766 -0.005456194 0.000329373 -0.001688531 -0.004955297 0.000071433 0.001932283 0.001508200 0.000572277 -0.004030686 -0.001986077 -0.001383306 -0.002263213 0.003417130 -0.001500976 0.071433641 0.010632352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.95147208506 -1049.95149870843 -0.000026623371 -1049.95149871501 -0.000000006577 -1049.95149883184 -0.000000116836 -1049.95149886686 -0.000000035014 -1049.95149886957 -0.000000002717 -1049.95149886999 -0.000000000415 -1049.95149887007 -0.000000000081 -1049.95149887005 0.000000000018 -1049.95149887 9 1.044809762200e+03 -6.211411017436e+03 2.233739540067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791881 -18.687221 -14.025207 -14.003194 -13.997311 -9.998486 -9.972423 -9.965661 -9.960346 -9.944786 -9.941010 -9.932997 -9.926247 -9.924207 -9.921388 -9.920941 -9.917847 -9.911784 -9.911434 -9.910953 -9.905180 -9.904122 -9.902961 -9.876808 -0.984412 -0.905368 -0.871973 -0.857809 -0.833036 -0.773001 -0.759219 -0.739301 -0.696466 -0.686405 -0.682818 -0.666442 -0.651644 -0.639616 -0.623880 -0.599564 -0.564453 -0.556046 -0.547123 -0.539955 -0.514907 -0.501102 -0.479527 -0.471175 -0.455855 -0.451831 -0.445564 -0.427766 -0.425241 -0.413237 -0.403762 -0.396963 -0.393632 -0.390822 -0.385198 -0.379059 -0.376074 -0.368257 -0.367340 -0.364054 -0.360865 -0.355855 -0.344918 -0.342316 -0.337449 -0.333778 -0.316425 -0.315455 -0.314004 -0.309730 -0.302684 -0.298940 -0.287655 -0.279798 -0.270382 -0.232783 -0.223296 -0.207455 -0.205262 -0.173919 -0.165482 -0.162134 -0.082623 -0.045419 -0.028327 -0.020334 0.038264 0.041390 0.052060 0.073242 0.080933 0.082074 0.086978 0.093266 0.096302 0.099189 0.103102 0.110662 0.118778 0.120003 0.121149 0.123697 0.127915 0.132063 0.136063 0.138617 0.140216 0.148833 0.156534 0.161102 0.164807 0.170334 0.177505 0.182883 0.186151 0.192753 0.197151 0.201799 0.204791 0.209587 0.210630 0.221897 0.224678 0.225211 0.233531 0.239836 0.244885 0.250606 0.258431 0.260364 0.265994 0.268013 0.274311 0.282904 0.284183 0.294882 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13239 0.85924 0.95720 0.89147 1.02033 1.13549 1.26217 0.19814 0.30440 0.42708 1.13251 0.85922 0.96969 0.86593 1.30119 1.02525 1.05165 0.45557 0.23958 0.40137 1.15912 0.83117 0.81423 0.75551 0.97476 1.02518 1.11320 0.17527 0.24451 0.39055 1.15920 0.83107 0.81801 0.69657 0.95323 0.91704 1.20528 0.11161 0.06033 0.44371 1.15975 0.83027 0.88476 0.77218 0.93580 1.14345 0.84546 -0.12647 0.25191 0.27547 1.17447 0.81404 0.73753 0.45485 0.76640 0.88423 0.86845 -0.02430 0.00085 -0.01875 1.17426 0.81418 0.72477 0.64432 0.91936 0.85049 0.90862 0.22710 0.04200 0.17196 1.17441 0.81412 0.74718 0.62708 0.68058 0.94011 0.96468 0.05987 0.13948 0.19182 1.17427 0.81426 0.72617 0.70208 0.92554 0.87912 0.89910 0.23848 0.16199 0.19184 1.17427 0.81424 0.72648 0.69668 0.89693 0.92309 0.88515 0.18804 0.23646 0.16959 1.17427 0.81420 0.73068 0.66236 0.80295 0.88344 0.96799 0.08277 0.10896 0.23989 1.17427 0.81416 0.72992 0.66476 0.87627 0.82223 0.95724 0.10203 0.07338 0.21097 1.17449 0.81398 0.78273 0.22826 0.93436 0.75804 0.80554 -0.08769 0.00629 0.13261 1.17436 0.81385 0.75527 0.41465 0.93189 0.90023 0.76812 -0.14773 -0.11083 0.20958 1.17440 0.81379 0.76483 0.45297 0.90225 0.89788 0.76275 -0.01599 0.22767 0.22720 1.17452 0.81416 0.78912 0.20860 0.85711 0.87998 0.76016 0.05775 0.02890 0.16756 1.17415 0.81415 0.72526 0.57822 0.87584 0.90166 0.91063 0.01595 0.17498 0.37089 1.17436 0.81394 0.74966 0.57825 0.92762 0.93767 0.75378 0.06809 0.21283 0.23104 1.17435 0.81390 0.75782 0.39379 0.92617 0.90861 0.77552 -0.14698 -0.24745 0.20634 1.17438 0.81384 0.76415 0.40132 0.87342 0.92033 0.78504 0.04488 0.06158 0.21653 1.17438 0.81404 0.75206 0.55663 0.91144 0.93930 0.76427 0.06609 0.17942 0.25055 1.17440 0.81401 0.75566 0.54505 0.92057 0.93863 0.75112 0.00617 0.19170 0.23282 1.17441 0.81413 0.75447 0.53933 0.94160 0.90852 0.75408 0.14975 -0.02895 0.24261 1.17442 0.81414 0.75564 0.54162 0.93173 0.91846 0.75264 0.05365 0.04013 0.24533 0.51127 0.26725 0.51136 0.24408 0.49727 0.21065 0.51436 0.24940 0.51251 0.27303 0.50926 0.25379 0.51041 0.27937 0.50949 0.27070 0.51063 0.27767 0.51016 0.25935 0.51000 0.27623 0.50864 0.23850 0.50776 0.23546 0.50975 0.24378 0.51044 0.25192 0.51576 0.26501 0.51441 0.22894 0.51549 0.24944 0.51268 0.22477 0.51580 0.25519 0.51553 0.25363 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.187924 -0.301948 -0.483484 -0.196054 0.027405 0.342241 -0.477069 -0.339346 -0.712860 -0.710924 -0.467509 -0.425234 0.451391 0.290612 -0.207753 0.262133 -0.541724 -0.447236 0.437927 -0.055464 -0.408183 -0.330121 -0.249931 -0.227770 0.221477 0.244555 0.292073 0.236245 0.214463 0.236951 0.210221 0.219810 0.211699 0.230483 0.213763 0.252860 0.256774 0.246464 0.237634 0.219235 0.256648 0.235072 0.262549 0.229010 0.230838 0.00000 1.41547123e+00 1.34086057e+00 2.04364479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5978 3.4081 0.5194 4.9829 -80.1816 -143.0807 -143.8587 18.5691 2.0064 1.2173 42.1921 -20.7070 -21.4850 18.5691 2.0064 1.2173 101.5759 23.7136 4.6230 -48.8979 10.3913 -12.7097 5.7694 -0.7274 7.9917 -2.4524 -14340.2304 -1674.6813 -362.6035 -33.2937 -22.5451 90.5797 -39.1013 36.3367 -53.9376 -2965.7626 -3165.2625 -336.8974 32.2113 34.1503 26.1619 0 -1049.9514989 4.354E-9 1.164E-5 31.3687805,-15.3951736,-15.9736069,13.8056972,1.4916848,0.9050011 C01 [X(C19H21N3O2)] 1.4154712 1.3408606 0.2043645 @ 0.000002875 -0.000032058 -0.000015385 -0.000005162 0.000038797 0.000017336 0.000016012 -0.000015326 -0.000016806 0.000013893 -0.000006501 0.000023745 0.000012420 0.000002858 0.000001023 -0.000018769 -0.000014171 -0.000001694 -0.000002301 0.000006122 -0.000004350 0.000004314 0.000003365 0.000011294 -0.000001062 0.000011981 -0.000013831 0.000011778 0.000003842 0.000010718 -0.000003453 -0.000014656 0.000031941 0.000011818 0.000018440 -0.000010513 0.000002112 0.000050697 0.000016354 0.000003636 0.000000323 -0.000011522 -0.000020164 -0.000008322 0.000005112 -0.000003725 -0.000056704 -0.000024715 0.000001421 0.000028748 0.000000075 0.000003280 0.000003758 0.000005062 -0.000000855 0.000002122 0.000003244 -0.000017554 -0.000000406 -0.000006594 0.000011144 -0.000006229 0.000004103 0.000009017 -0.000002860 -0.000000641 0.000000289 0.000012156 0.000001433 -0.000008995 -0.000011018 -0.000000138 -0.000001103 0.000000895 0.000000473 -0.000007204 0.000000377 0.000000307 -0.000006270 -0.000010330 0.000003759 0.000000840 -0.000000313 0.000000194 0.000000171 -0.000001044 0.000000165 0.000002296 -0.000003171 0.000001334 0.000000409 -0.000002913 -0.000002799 0.000001209 -0.000006402 0.000001614 -0.000004938 0.000004390 -0.000007209 0.000001357 0.000004317 -0.000004280 0.000000989 0.000000866 0.000000102 0.000005033 0.000007257 -0.000007511 -0.000004549 0.000006045 -0.000010904 0.000001553 -0.000006127 0.000000981 -0.000005610 -0.000002431 -0.000000033 -0.000003344 -0.000004250 -0.000009704 -0.000002182 -0.000000308 0.000006679 -0.000002315 0.000000626 0.000002972 -0.000000847 -0.000000111 -0.000002245 0.000000709 -0.000002590 0.000002279 0.000001829 0.000000260 -0.000001423 302.2221999999998 AuxInfo=1/0/N:9,10,23,24,21,22,7,8,18,17,11,12,19,14,20,15,13,16,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:45OO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s6;s6;s4;s4;s1s3;s11;s5s12s14;s2s4;s13s16;s14;s18;s5s19;s19;s20;s21;s22s23;s7;s7;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000289218 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:9,10,23,24,21,22,7,8,18,17,11,12,19,14,20,15,13,16,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:45OO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s6;s6;s4;s4;s1s3;s11;s5s12s14;s2s4;s13s16;s14;s18;s5s19;s19;s20;s21;s22s23;s7;s7;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7678.inp" -scrdir="/scratch/" chk=000289218-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 000289218 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000045 0.067283 0.022342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.197298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1882.9102169991 282 660 282 86 86 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 0 302.2221999999998 AuxInfo=1/0/N:9,10,23,24,21,22,7,8,18,17,11,12,19,14,20,15,13,16,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:45OO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s6;s6;s4;s4;s1s3;s11;s5s12s14;s2s4;s13s16;s14;s18;s5s19;s19;s20;s21;s22s23;s7;s7;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875789 0.000000 2.365551 4.404944 0.000000 4.357841 2.307959 4.856482 0.000000 7.757275 5.926516 7.547030 3.639322 0.000000 2.969608 5.545655 1.496040 6.217747 8.886792 0.000000 2.453060 5.310526 2.465068 6.486768 9.525306 1.557794 0.000000 1.485848 4.255538 2.636311 5.809981 9.158335 2.532011 1.531579 0.000000 4.046519 6.403820 2.497768 6.718903 8.951269 1.551836 2.552545 3.828778 0.000000 4.073412 6.603654 2.461763 7.288877 9.873868 1.549083 2.555954 3.316105 2.542703 0.000000 5.368522 2.732035 6.228185 1.486873 3.712338 7.559888 7.660071 6.824519 8.112551 8.634009 0.000000 5.249116 3.713314 5.126039 1.479779 2.524488 6.494500 7.054789 6.637340 6.743396 7.521384 2.485574 0.000000 1.388622 3.035383 1.396611 3.745657 6.831020 2.579290 2.844506 2.421215 3.493497 3.705051 5.018865 4.318238 0.000000 6.640916 4.186105 7.159565 2.344797 2.470162 8.526647 8.803851 8.107340 8.907477 9.589820 1.510496 2.425702 6.087965 0.000000 6.587488 4.603930 6.636829 2.342166 1.338326 8.004609 8.508206 8.019275 8.221855 9.033864 2.418869 1.517580 5.770713 1.438369 0.000000 2.978468 1.280537 3.806087 1.405004 4.983757 5.104099 5.210347 4.430195 5.791437 6.189774 2.486835 2.587805 2.540787 3.681727 3.723029 0.000000 2.419641 2.450825 2.437017 2.429367 5.463311 3.795718 4.193478 3.719270 4.432060 4.880489 3.803868 2.942634 1.385868 4.753823 4.387599 1.467435 0.000000 7.955434 5.368601 8.548415 3.719258 2.888270 9.913230 10.157373 9.423403 10.275789 10.976042 2.640523 3.729439 7.462686 1.389785 2.433348 5.015402 6.138847 0.000000 9.032870 6.609777 9.352811 4.698115 2.496973 10.722456 11.112173 10.499632 10.947337 11.762882 3.896702 4.274071 8.389482 2.430043 2.767068 6.078566 7.019996 1.437405 0.000000 8.902938 6.804235 8.867330 4.624746 1.395208 10.218454 10.784528 10.338039 10.306150 11.219949 4.276221 3.763663 8.071804 2.793817 2.321348 6.023218 6.690988 2.483531 1.453092 0.000000 10.394483 7.878466 10.779790 6.081600 3.779687 12.148834 12.509756 11.865347 12.366951 13.190430 5.147530 5.705999 9.797384 3.761290 4.196793 7.441524 8.434172 2.517523 1.432135 2.484779 0.000000 10.167652 8.191440 9.939595 5.966233 2.425476 11.261683 11.930152 11.579154 11.232102 12.224862 5.703018 4.948643 9.255426 4.223800 3.626312 7.348293 7.888704 3.788560 2.487194 1.430004 2.843715 0.000000 11.458183 9.067861 11.639591 7.120280 4.242413 12.999894 13.470917 12.922208 13.110875 14.016261 6.350342 6.514754 10.755473 4.887839 5.006504 8.513445 9.375590 3.787682 2.458602 2.847870 1.397416 2.455038 0.000000 11.354836 9.205931 11.256497 7.070494 3.709994 12.591005 13.203193 12.790441 12.585887 13.568109 6.584378 6.194698 10.510650 5.073888 4.776342 8.472121 9.133020 4.286729 2.849941 2.455250 2.453559 1.397886 1.431281 0.000000 3.422843 6.296917 3.375276 7.569808 10.617071 2.191480 1.105164 2.185828 3.035894 2.608118 8.722592 8.145722 3.901125 9.891588 9.604997 6.272758 5.269179 11.242350 12.210116 11.882793 13.606686 13.021928 14.572696 14.300834 0.000000 2.640951 5.304904 2.975611 6.422822 9.383671 2.200940 1.105644 2.149972 2.594138 3.467847 7.552039 6.978392 3.089904 8.663152 8.381763 5.206055 4.282610 9.988343 10.929537 10.614701 12.307881 11.750965 13.261913 13.004712 1.785618 0.000000 3.263404 4.843063 1.021785 4.848998 7.136626 2.147411 3.405940 3.633694 2.770897 2.752488 6.288823 4.848391 2.053284 7.045525 6.354872 4.029532 2.592410 8.425819 9.104541 8.492191 10.533816 9.475497 11.303977 10.821866 4.236965 3.887180 0.000000 2.051691 4.473427 3.706430 6.310886 9.783535 3.514086 2.204489 1.100165 4.678848 4.262894 7.153810 7.287002 3.294370 8.519972 8.587292 4.913672 4.466345 9.777948 10.934846 10.894505 12.258423 12.182692 13.377712 13.342411 2.560767 2.514360 4.711632 0.000000 2.125574 4.571873 2.757654 6.094937 9.421808 2.774589 2.201815 1.107509 4.273995 3.056124 7.109058 6.906172 2.763536 8.387296 8.291410 4.737115 4.010250 9.701367 10.773786 10.605484 12.138708 11.840053 13.192014 13.054282 2.591544 3.092709 3.617447 1.804448 0.000000 3.870532 5.977199 2.730147 6.194470 8.362612 2.197432 2.817736 3.963358 1.104547 3.506864 7.544479 6.210743 3.332885 8.300455 7.635306 5.342235 4.086083 9.639806 10.301466 9.684733 11.702135 10.616535 12.447240 11.946876 3.504243 2.451363 3.057430 4.712596 4.621364 0.000000 4.770664 6.890201 2.796463 6.888619 8.757269 2.206001 3.523962 4.671509 1.106502 2.762270 8.341918 6.694764 3.948784 8.992752 8.158594 6.115471 4.680528 10.352452 10.904849 10.139551 12.323218 10.965351 12.974162 12.345132 3.981164 3.674084 2.652595 5.611521 4.955608 1.792807 0.000000 4.755048 7.288748 3.460496 7.750495 10.010579 2.200304 2.787143 4.264145 1.105692 2.832470 9.113643 7.815544 4.430507 9.943367 9.283489 6.774491 5.460678 11.305514 11.991415 11.358337 13.405035 12.273615 14.151006 13.624098 2.886883 2.756177 3.805135 4.968878 4.730190 1.792461 1.787297 0.000000 4.722146 6.976966 2.692986 7.346677 9.610973 2.202833 3.523581 4.210098 2.830154 1.106241 8.746513 7.386683 4.056051 9.568428 8.882946 6.395959 5.016581 10.945731 11.625538 10.976550 13.050473 11.895244 13.793889 13.257338 3.689459 4.344309 2.552902 5.225814 3.882408 3.815127 2.597567 3.255450 0.000000 3.933476 6.392101 2.746811 7.301193 10.093396 2.200137 2.765616 3.036429 3.511140 1.104401 8.559191 7.689473 3.762815 9.606807 9.174268 6.132486 4.964149 10.975138 11.842202 11.399463 13.254100 12.466408 14.143075 13.777486 2.749205 3.833363 3.134347 3.922768 2.436566 4.365226 3.802405 3.822942 1.785869 0.000000 4.841614 7.522440 3.431323 8.281669 10.850594 2.194820 2.858297 3.881481 2.757524 1.105097 9.622873 8.509969 4.631236 10.590862 10.026972 7.158728 5.855812 11.979582 12.764743 12.205562 14.194599 13.192007 15.012094 14.544131 2.505787 3.671399 3.756142 4.669153 3.714510 3.797538 3.037797 2.595794 1.787289 1.795803 0.000000 5.515411 2.744406 6.487935 2.146391 4.428584 7.846795 7.899815 6.894798 8.580250 8.792583 1.108082 3.240210 5.275154 2.197289 3.192852 2.807040 4.168612 3.042427 4.360005 4.886110 5.494296 6.297891 6.749356 7.093459 8.916933 7.914259 6.573351 7.181961 7.039701 8.118110 8.826502 9.578030 8.919322 8.580407 9.809686 0.000000 5.337791 2.676636 6.522154 2.143532 4.427841 7.733048 7.635534 6.790467 8.250092 8.916872 1.107896 3.239098 5.218830 2.199302 3.191954 2.768102 4.146804 3.047678 4.364031 4.887275 5.499896 6.298670 6.753996 7.095965 8.681975 7.403782 6.727528 6.971575 7.206851 7.593362 8.601553 9.185273 9.147547 8.855953 9.844822 1.770952 0.000000 5.206508 4.118868 4.923514 2.160758 2.872031 6.157979 6.752966 6.556598 6.170122 7.295282 3.246758 1.109297 4.224807 3.184304 2.177583 2.945324 2.962335 4.414049 4.830046 4.165329 6.235604 5.209227 6.942998 6.502768 7.845118 6.552010 4.648385 7.225007 6.954911 5.530348 6.107190 7.211111 7.168284 7.612777 8.209750 4.139560 3.736934 0.000000 5.395551 4.166234 4.883820 2.163784 2.866775 6.307922 7.059421 6.671365 6.615406 7.147559 3.244780 1.109948 4.300608 3.178243 2.173083 2.985361 2.998298 4.405056 4.820152 4.157421 6.224336 5.201836 6.931924 6.493485 8.113116 7.135164 4.426104 7.435625 6.785472 6.243759 6.429156 7.716088 6.877761 7.293216 8.173494 3.735528 4.137910 1.789844 0.000000 3.369608 3.392821 2.620633 2.615855 4.927645 4.002863 4.738199 4.524410 4.381170 4.999195 4.099932 2.527352 2.104439 4.730278 4.044247 2.211161 1.094910 6.109915 6.791275 6.248403 8.223006 7.327809 9.034010 8.637063 5.792862 4.831263 2.356263 5.375499 4.752331 4.052379 4.376098 5.472316 4.908741 5.231381 5.983013 4.570823 4.605177 2.408527 2.347154 0.000000 8.305975 5.559013 9.149173 4.300120 3.984763 10.494533 10.604115 9.757901 10.944867 11.565089 2.967763 4.603003 7.976274 2.177307 3.446757 5.453111 6.718335 1.096524 2.197445 3.480882 2.764254 4.678790 4.154264 4.942208 11.668438 10.428798 9.116596 10.006142 10.034794 10.303973 11.102536 11.951636 11.608963 11.491995 12.564497 3.122522 3.130008 5.307589 5.298322 6.837285 0.000000 10.683659 8.026977 11.279037 6.467585 4.673775 12.645142 12.893786 12.151838 12.944757 13.702056 5.336801 6.323071 10.211300 4.127457 4.862948 7.759646 8.881000 2.749961 2.185288 3.476586 1.096989 3.940704 2.169581 3.451733 13.979882 12.686372 11.109884 12.460886 12.425910 12.271183 12.975219 13.971185 13.628129 13.703229 14.709466 5.553476 5.560707 6.908197 6.896339 8.791587 2.541712 0.000000 10.261313 8.536830 9.789063 6.246860 2.610595 11.067528 11.852688 11.624035 10.933217 11.983808 6.232791 5.039846 9.243967 4.832388 3.940859 7.572696 7.915011 4.647202 3.465788 2.165910 3.937869 1.094444 3.460526 2.184108 12.927628 11.685753 9.241376 12.300281 11.876013 10.349253 10.572747 11.962000 11.578042 12.296426 12.923571 6.877260 6.876514 5.159818 5.154777 7.226321 5.615292 5.034826 0.000000 12.480787 10.026176 12.717877 8.147636 5.337608 14.079734 14.525066 13.949395 14.195854 15.099493 7.296707 7.594797 11.812649 5.871874 6.082011 9.530908 10.435530 4.679248 3.452450 3.943307 2.165572 3.440549 1.095530 2.190021 15.626759 14.305177 12.391819 14.375766 14.219294 13.521001 14.066296 15.232238 14.882123 15.211987 16.097846 7.638840 7.644282 8.026216 8.014477 10.117292 4.865246 2.502195 4.361681 0.000000 12.314190 10.244890 12.097820 8.071444 4.589237 13.412013 14.087311 13.734897 13.336161 14.363401 7.652350 7.109535 11.419617 6.142828 5.748198 9.466332 10.051188 5.382305 3.945435 3.449139 3.439179 2.165436 2.189722 1.095579 15.179856 13.884851 11.612173 14.318362 13.994721 12.704419 13.035176 14.364679 14.000443 14.611598 15.325641 8.167970 8.170134 7.350867 7.342010 9.489685 6.020945 4.348607 2.525795 2.511945 0.000000 C19H21N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:9,10,23,24,21,22,7,8,18,17,11,12,19,14,20,15,13,16,6,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:45OO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s6;s6;s4;s4;s1s3;s11;s5s12s14;s2s4;s13s16;s14;s18;s5s19;s19;s20;s21;s22s23;s7;s7;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7914669 0.0757565 0.0703944 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= 17391 NPrTT= 88977 LenC2= 13240 LenP2D= 41126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.47D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 263 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.53427514676 -1048.95214209829 0.582133048473 -1049.57657810298 -0.624436004697 -1049.93510215347 -0.358524050484 -1049.93073198017 0.004370173293 -1049.94914883322 -0.018416853042 -1049.95128086685 -0.002132033637 -1049.95147746955 -0.000196602698 -1049.95152702893 -0.000049559378 -1049.95153120454 -0.000004175614 -1049.95151087592 0.000020328621 -1049.95150361086 0.000007265068 -1049.95151201098 -0.000008400121 -1049.95151213382 -0.000000122845 -1049.95151219965 -0.000000065827 -1049.95151221783 -0.000000018177 -1049.95151221852 -0.000000000696 -1049.95151221863 -0.000000000112 -1049.95151221860 0.000000000037 -1049.95151222 19 1.044809571307e+03 -6.211410466494e+03 2.233739165970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490538. 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= 39903 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= 1.69D-14 1.00D-09 XBig12= 8.21D+02 1.55D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.99D+02 2.93D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 8.38D-01 1.04D-01. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.41D-04 1.86D-03. 92 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 6.88D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 9.04D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.54D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.389 6.455 227.812 3.308 -3.820 125.600 656.384 17.970 479.580 8.348 -16.676 203.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4347S 2018-04-13T18:56:03.000+02:00 -18.79187 -18.68722 -14.02521 -14.00319 -13.99732 -9.99848 -9.97242 -9.96566 -9.96034 -9.94480 -9.94102 -9.93301 -9.92625 -9.92422 -9.92140 -9.92095 -9.91785 -9.91179 -9.91144 -9.91097 -9.90519 -9.90412 -9.90297 -9.87680 -0.98441 -0.90537 -0.87198 -0.85781 -0.83304 -0.77301 -0.75922 -0.73930 -0.69647 -0.68641 -0.68282 -0.66644 -0.65165 -0.63961 -0.62388 -0.59957 -0.56445 -0.55605 -0.54713 -0.53996 -0.51491 -0.50110 -0.47953 -0.47118 -0.45586 -0.45184 -0.44557 -0.42777 -0.42525 -0.41324 -0.40377 -0.39697 -0.39364 -0.39082 -0.38520 -0.37905 -0.37608 -0.36826 -0.36734 -0.36406 -0.36088 -0.35586 -0.34492 -0.34232 -0.33745 -0.33378 -0.31643 -0.31546 -0.31401 -0.30973 -0.30269 -0.29894 -0.28766 -0.27980 -0.27038 -0.23278 -0.22330 -0.20746 -0.20527 -0.17392 -0.16548 -0.16214 -0.08263 -0.04542 -0.02833 -0.02035 0.03827 0.04139 0.05206 0.07324 0.08093 0.08206 0.08697 0.09325 0.09629 0.09919 0.10310 0.11064 0.11877 0.12000 0.12114 0.12369 0.12789 0.13206 0.13606 0.13860 0.14020 0.14882 0.15651 0.16110 0.16481 0.17034 0.17750 0.18288 0.18615 0.19275 0.19714 0.20179 0.20477 0.20958 0.21062 0.22188 0.22467 0.22520 0.23353 0.23970 0.24487 0.25060 0.25843 0.26036 0.26589 0.26794 0.27430 0.28289 0.28418 0.29486 0.29949 0.30453 0.30703 0.30925 0.31605 0.31896 0.33032 0.33403 0.33711 0.34374 0.34706 0.34953 0.35671 0.35886 0.36079 0.36518 0.36721 0.37554 0.37834 0.38369 0.38801 0.39424 0.40097 0.40315 0.40525 0.40935 0.41976 0.42547 0.42668 0.43281 0.43778 0.44624 0.45770 0.45958 0.46914 0.47788 0.48628 0.48779 0.50002 0.50671 0.51482 0.52190 0.53836 0.54856 0.54887 0.56089 0.57078 0.57776 0.58197 0.61213 0.61963 0.62568 0.63499 0.64993 0.66102 0.66894 0.68458 0.69036 0.72146 0.73761 0.74759 0.75936 0.77253 0.78554 0.81260 0.81341 0.81797 0.82723 0.83809 0.84229 0.87233 0.88783 0.90527 0.90740 0.92708 0.93769 0.93852 0.95612 0.95866 0.96936 0.97581 0.98025 0.99848 1.00307 1.02493 1.03447 1.03710 1.05795 1.08296 1.08574 1.09016 1.09693 1.10678 1.11640 1.12899 1.13523 1.13826 1.14500 1.15894 1.16950 1.18609 1.19294 1.21109 1.23134 1.25976 1.28368 1.29756 1.31986 1.33970 1.35872 1.38315 1.46656 1.49787 1.50386 1.51067 1.56359 1.72684 1.79210 22.30633 22.35553 22.45938 22.48121 22.53977 22.54571 22.56047 22.56958 22.59745 22.61898 22.62755 22.63337 22.64324 22.65409 22.67982 22.68992 22.75950 22.77521 22.78036 31.51116 31.55681 31.56878 41.54588 41.61385 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.187962 -0.301947 -0.483526 -0.195863 0.027520 0.342292 -0.477137 -0.339233 -0.712953 -0.710934 -0.467473 -0.425594 0.451395 0.290760 -0.208015 0.262111 -0.541625 -0.447329 0.438084 -0.055571 -0.408234 -0.330180 -0.249892 -0.227776 0.221502 0.244563 0.292065 0.236214 0.214433 0.236958 0.210275 0.219853 0.211710 0.230463 0.213780 0.252842 0.256749 0.246543 0.237715 0.219192 0.256684 0.235112 0.262580 0.229004 0.230844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C C C C C C C C -0.187962 -0.301947 -0.191460 -0.195863 0.027520 0.342292 -0.011072 0.111414 -0.045866 -0.054981 0.042118 0.058664 0.451395 0.290760 -0.208015 0.262111 -0.322433 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