Gaussian 09 GINC-KIMIK2021 CBGUSER 000229366 EM64L-G09RevD.01 5-Jan-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 284.1821999999998 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,17,18,21,22,7,8,13,14,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,13.3,14.3,15.3,16.3/rA:46OOOONNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8;s1s9;s1s10;s2s11;s2s12;s3s13;s4s14;s13s20;s14s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6871.inp" -scrdir="/scratch/" chk=000229366.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 000229366 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 15 16 17 18 19 45 20 46 7 9 10 8 11 12 13 23 24 14 25 26 15 27 28 16 29 30 17 31 32 18 33 34 19 21 20 22 35 36 37 38 39 40 41 42 22 21 43 44 1.4434 1.4419 1.4428 1.4407 1.384 0.9857 1.3669 1.0191 1.5013 1.5007 1.5014 1.5022 1.5006 1.5004 1.5067 1.1165 1.1164 1.5073 1.1174 1.1129 1.5359 1.1111 1.1118 1.5374 1.1112 1.1106 1.5358 1.111 1.1128 1.538 1.1115 1.1107 1.4189 1.3878 1.4071 1.4064 1.1044 1.1035 1.1036 1.1045 1.1045 1.1043 1.1044 1.1044 1.393 1.4134 1.0943 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 19 20 7 7 9 8 8 11 5 5 5 13 13 23 6 6 6 14 14 25 5 5 5 15 15 27 5 5 5 16 16 29 6 6 6 17 17 31 6 6 6 18 18 33 7 7 19 8 8 20 1 1 1 9 9 35 1 1 1 10 10 37 2 2 2 11 11 39 2 2 2 12 12 41 3 3 13 4 4 14 13 13 20 14 14 19 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 18 45 46 9 10 10 11 12 12 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 21 21 20 22 22 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 22 22 14 21 21 20 43 43 19 44 44 112.2266 112.3912 111.5307 111.6563 110.8651 110.0799 109.7369 111.2829 110.9331 110.124 110.7283 113.1352 108.146 110.0995 108.1086 106.3916 110.9067 108.099 112.6136 108.1074 110.6224 106.2511 108.6155 112.9343 108.1565 109.9822 109.9184 107.1918 108.4184 113.0484 108.4279 109.748 109.7082 107.4496 108.5889 112.662 108.3445 109.9434 110.1406 107.1354 108.4524 112.7205 108.711 109.703 109.8705 107.358 119.9962 122.2772 117.7106 122.8598 118.9857 118.0891 110.6273 108.8894 102.3834 111.7606 112.3 110.4549 110.6281 102.4573 108.957 112.2367 111.6723 110.4826 110.4762 109.0811 102.3795 111.9748 112.2456 110.2432 110.6029 102.4536 109.0945 112.1362 111.8522 110.2831 115.3428 122.1421 122.5151 124.3183 113.9296 121.7507 120.2245 120.6378 119.1353 119.6989 119.9957 120.3045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 18 18 18 17 17 17 45 45 46 46 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 23 23 24 24 6 6 25 25 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 3 3 13 13 4 4 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 21 9 35 36 10 37 38 11 39 40 12 41 42 13 22 14 21 13 23 24 13 23 24 15 27 28 15 27 28 16 29 30 16 29 30 14 25 26 14 25 26 17 31 32 17 31 32 18 33 34 18 33 34 19 21 19 21 19 21 20 22 20 22 20 22 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 3 22 3 22 20 43 20 43 4 21 4 21 19 44 19 44 14 44 14 44 13 43 13 43 58.365 -64.8287 178.2164 -58.5548 -178.3742 64.5743 -58.6889 64.8034 -178.4041 58.7114 178.3996 -64.7198 -179.9675 -0.059 9.9694 -170.4534 68.8095 -55.3334 -172.9124 -169.5811 66.276 -51.3031 -179.0017 58.7176 -59.7407 59.1879 -63.0929 178.4489 178.4674 -59.6144 59.4152 -59.2538 62.6644 -178.3061 -69.8195 171.8296 54.7599 167.2013 48.8504 -68.2193 177.6884 -60.2791 58.0685 -58.8696 63.1629 -178.4894 -177.6161 60.7133 -58.1885 58.7382 -62.9325 178.1658 -139.3623 42.125 -13.5012 167.9862 102.3369 -76.1758 -40.4312 142.5671 77.9146 -99.0871 -166.1318 16.8664 -57.865 63.6498 -171.5711 66.1914 -172.2939 -47.5148 -176.0158 -54.5011 70.2781 58.1628 171.923 -63.3782 -65.7536 48.0066 172.7054 176.4049 -69.8349 54.8639 57.7489 -64.052 171.3258 -65.9254 172.2738 47.6516 176.2402 54.4394 -70.1828 -57.7131 -171.3941 64.1097 65.79 -47.891 -172.3872 -176.4104 69.9086 -54.5876 1.8988 -178.0094 -179.5216 0.5702 178.3156 -2.2515 -0.2294 179.2035 3.7531 -175.7924 -179.2198 1.2347 176.2607 -3.3948 -0.8846 179.4598 -179.9042 -0.2497 -0.0022 179.6523 179.7325 0.2911 -0.6782 179.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13655 LenP2D= 42513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.22D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00574 0.00576 0.00611 0.00671 0.00743 0.00798 0.01153 0.01176 0.01202 0.01485 0.01550 0.01765 0.01948 0.01975 0.01995 0.02015 0.02053 0.02098 0.02110 0.02126 0.02231 0.03091 0.03112 0.04286 0.04335 0.04777 0.04886 0.04965 0.04983 0.05030 0.05047 0.05431 0.05445 0.05644 0.05863 0.06196 0.06208 0.06244 0.06256 0.06305 0.06669 0.08414 0.08457 0.08553 0.08763 0.08858 0.08867 0.09119 0.09303 0.09619 0.09990 0.10551 0.10811 0.10833 0.11558 0.11615 0.11627 0.11964 0.13177 0.13264 0.13499 0.14973 0.15181 0.15254 0.15853 0.16100 0.16191 0.16272 0.17198 0.18360 0.18939 0.20248 0.20967 0.21421 0.22051 0.22839 0.23459 0.23945 0.24230 0.24754 0.25129 0.26268 0.27572 0.27594 0.28706 0.28829 0.29545 0.30692 0.31312 0.31636 0.31726 0.31813 0.31900 0.31915 0.32038 0.32068 0.32155 0.32314 0.32348 0.32466 0.32479 0.32520 0.32542 0.32559 0.32571 0.32626 0.33186 0.33197 0.33203 0.33204 0.33207 0.33264 0.33298 0.33417 0.34357 0.35245 0.37228 0.37981 0.38160 0.38284 0.39151 0.40912 0.41155 0.42433 0.43933 0.45931 0.47819 0.48751 0.50384 0.64974 1.02398 RFO step: Lambda=-6.27466130D-08. 1 2 0.00034655 0.00000007 0.00000005 0.00000003 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 A87 A88 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 2.78537 2.78291 2.78417 2.77937 2.68158 1.86845 2.64014 1.98037 2.80062 2.80810 2.80438 2.83846 2.82817 2.81933 2.88125 2.10830 2.09590 2.87597 2.09682 2.10396 2.90315 2.11579 2.08888 2.90600 2.11623 2.09201 2.90343 2.10449 2.08773 2.90669 2.10571 2.09032 2.68460 2.66547 2.69867 2.67069 2.10049 2.08367 2.08396 2.10068 2.10028 2.08208 2.08260 2.10108 2.66738 2.67171 2.06713 2.07838 1.91130 1.91310 1.92622 1.83887 1.96355 1.96576 1.92520 1.96491 1.96400 1.92819 1.97249 1.96046 1.87689 1.90263 1.89605 1.85013 1.95006 1.85045 1.93967 1.91236 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0.00004 -0.00009 -0.00005 -0.00014 -0.00022 -0.00018 -0.00027 -0.00002 0.00002 -0.00007 0.00009 0.00014 0.00002 0.00022 0.00027 0.00016 0.00004 0.00009 -0.00002 0.00017 0.00007 0.00003 -0.00008 -0.00009 -0.00020 0.00006 -0.00005 -0.00005 0.00002 -0.00012 -0.00005 -0.00003 -0.00018 0.00003 -0.00011 -0.00008 0.00007 0.00003 0.00018 0.00008 0.00018 0.00001 0.00011 2.78539 2.78293 2.78418 2.77939 2.68157 1.86845 2.64014 1.98009 2.80056 2.80807 2.80438 2.83836 2.82816 2.81933 2.88125 2.10830 2.09595 2.87597 2.09685 2.10398 2.90313 2.11576 2.08892 2.90597 2.11622 2.09204 2.90341 2.10448 2.08776 2.90668 2.10569 2.09035 2.68452 2.66555 2.69852 2.67070 2.10047 2.08367 2.08397 2.10064 2.10024 2.08210 2.08262 2.10103 2.66739 2.67165 2.06711 2.07833 1.91140 1.91323 1.92629 1.83888 1.96354 1.96578 1.92524 1.96493 1.96408 1.92825 1.97248 1.96049 1.87696 1.90265 1.89599 1.85007 1.95013 1.85057 1.93983 1.91229 1.93488 1.87246 1.91885 1.93870 1.90109 1.90609 1.91404 1.88470 1.91611 1.95043 1.90268 1.90115 1.90856 1.88432 1.91404 1.92270 1.89459 1.91402 1.92502 1.89332 1.91822 1.92997 1.89801 1.91172 1.91461 1.89103 2.09791 2.12043 2.06450 2.09043 2.11769 2.07276 1.94093 1.91410 1.84007 1.91138 1.94190 1.91434 1.94235 1.84140 1.91360 1.94092 1.90925 1.91535 1.93880 1.91879 1.84268 1.91696 1.93587 1.90944 1.94203 1.84418 1.91687 1.93470 1.91538 1.90945 2.04039 2.13359 2.10918 2.10639 2.08406 2.09274 2.11989 2.07353 2.08976 2.10713 2.08152 2.09443 1.00911 -1.10761 3.11580 -1.01134 -3.11845 1.10330 -1.02772 1.09777 -3.12758 1.02092 3.12206 -1.10343 3.11377 -0.03566 0.21742 -2.92436 1.28264 -0.87907 -2.90809 -2.81137 1.31010 -0.71891 -3.06877 1.10263 -0.97108 1.00334 -1.10844 3.10104 3.07030 -1.10146 0.97997 -1.00307 1.10836 -3.09339 -1.24131 2.95940 0.93016 2.84888 0.76641 -1.26284 3.07729 -1.09767 0.97308 -0.99361 1.11461 -3.09782 -3.08288 1.08757 -0.98676 0.98754 -1.12519 3.08366 -2.70953 0.46054 -0.51637 2.65371 1.49215 -1.62096 -0.65800 2.55756 1.38761 -1.68002 -2.83223 0.38333 -1.01170 1.10661 -3.05733 1.11957 -3.04531 -0.92606 -3.10153 -0.98322 1.13603 1.01504 3.06261 -1.10214 -1.12584 0.92173 3.04017 3.10177 -1.13385 0.98460 1.01736 -1.10921 3.06108 -1.09610 3.06051 0.94762 3.10301 0.97644 -1.13646 -1.00660 -3.05347 1.11862 1.11708 -0.92980 -3.04089 -3.09261 1.14370 -0.96740 0.02184 -3.11204 3.13585 0.00197 3.10936 -0.03439 -0.00427 3.13516 0.09024 -3.05117 -3.12342 0.01836 3.04758 -0.07792 -0.02078 3.13690 -3.12270 0.00269 0.01076 3.13614 3.13580 -0.00361 -0.00598 3.13779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.001287 0.000347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.907911e-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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 15 16 17 18 19 45 20 46 7 9 10 8 11 12 13 23 24 14 25 26 15 27 28 16 29 30 17 31 32 18 33 34 19 21 20 22 35 36 37 38 39 40 41 42 22 21 43 44 1.474 1.4727 1.4733 1.4708 1.419 0.9887 1.3971 1.048 1.482 1.486 1.484 1.5021 1.4966 1.4919 1.5247 1.1157 1.1091 1.5219 1.1096 1.1134 1.5363 1.1196 1.1054 1.5378 1.1199 1.107 1.5364 1.1136 1.1048 1.5382 1.1143 1.1062 1.4206 1.4105 1.4281 1.4133 1.1115 1.1026 1.1028 1.1116 1.1114 1.1018 1.1021 1.1118 1.4115 1.4138 1.0939 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 17 19 20 7 7 9 8 8 11 5 5 5 13 13 23 6 6 6 14 14 25 5 5 5 15 15 27 5 5 5 16 16 29 6 6 6 17 17 31 6 6 6 18 18 33 7 7 19 8 8 20 1 1 1 9 9 35 1 1 1 10 10 37 2 2 2 11 11 39 2 2 2 12 12 41 3 3 13 4 4 14 13 13 20 14 14 19 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 18 45 46 9 10 10 11 12 12 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 21 21 20 22 22 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 22 22 14 21 21 20 43 43 19 44 44 109.5092 109.6127 110.3643 105.3592 112.5033 112.63 110.3056 112.5811 112.5289 110.4769 113.0151 112.3263 107.5377 109.0126 108.6357 106.0045 111.7304 106.023 111.135 109.5701 110.8674 107.2931 109.9414 111.0723 108.921 109.2137 109.6686 107.9907 109.7811 111.7458 109.0117 108.9327 109.3551 107.9703 109.6635 110.1545 108.5493 109.6715 110.2966 108.4849 109.9047 110.5714 108.7458 109.5379 109.7003 108.3536 120.2007 121.4895 118.2906 119.7655 121.338 118.7642 111.2118 109.6701 105.4282 109.511 111.2634 109.6814 111.2928 105.503 109.6435 111.2068 109.3899 109.738 111.0904 109.94 105.578 109.8298 110.9161 109.4015 111.2747 105.665 109.8308 110.8479 109.7401 109.4008 116.9047 122.2513 120.8424 120.6906 119.4137 119.8957 121.4655 118.8081 119.7262 120.7316 119.2575 120.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 18 18 18 17 17 17 45 45 46 46 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 23 23 24 24 6 6 25 25 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 3 3 13 13 4 4 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 9 35 36 10 37 38 11 39 40 12 41 42 13 22 14 21 13 23 24 13 23 24 15 27 28 15 27 28 16 29 30 16 29 30 14 25 26 14 25 26 17 31 32 17 31 32 18 33 34 18 33 34 19 21 19 21 19 21 20 22 20 22 20 22 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 3 22 3 22 20 43 20 43 4 21 4 21 19 44 19 44 14 44 14 44 13 43 13 57.8141 -63.4644 178.522 -57.9464 -178.677 63.2149 -58.8832 62.8986 -179.1976 58.4925 178.8796 -63.2245 178.3757 -2.0793 12.4626 -167.5443 73.5088 -50.3454 -166.6002 -161.0643 75.0816 -41.1733 -175.8289 63.1759 -55.6391 57.4884 -63.5068 177.6782 175.9127 -63.1115 56.1477 -57.4754 63.5004 -177.2404 -71.1345 169.55 53.2804 163.226 43.9105 -72.3591 176.3224 -62.8844 55.7617 -56.9331 63.8601 -177.4938 -176.6405 62.3089 -56.5422 56.586 -64.4647 176.6842 -155.2514 26.3719 -29.5952 152.028 85.4895 -92.8872 -37.7102 146.5232 79.4864 -96.2802 -162.2747 21.9587 -57.9658 63.4056 -175.1751 64.1398 -174.4888 -53.0695 -177.7016 -56.3302 65.0891 58.1649 175.4831 -63.1446 -64.4919 52.8263 174.1986 177.7201 -64.9616 56.4106 58.2957 -63.5503 175.395 -62.7894 175.3646 54.3099 177.7904 55.9444 -65.1103 -57.6788 -174.9589 64.0909 63.9909 -53.2892 -174.2393 -177.196 65.5238 -55.4263 1.2413 -178.3105 179.6693 0.1175 178.1586 -1.959 -0.2481 179.6342 5.1728 -174.8202 -178.9517 1.0552 174.6155 -4.4543 -1.1925 179.7377 -178.9129 0.15 0.6145 179.6774 179.6639 -0.2174 -0.343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:9,10,11,12,15,16,17,18,21,22,7,8,13,14,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,13.3,14.3,15.3,16.3/rA:46OOOONNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8;s1s9;s1s10;s2s11;s2s12;s3s13;s4s14;s13s20;s14s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.639149 0.000000 6.442957 8.546378 0.000000 7.174335 4.909348 5.501884 0.000000 2.858527 9.126796 4.048177 5.059494 0.000000 9.130246 2.853640 6.069227 2.788348 7.066389 0.000000 4.258349 8.981985 2.765335 4.864999 1.501250 6.612612 0.000000 8.963568 4.264084 4.940482 2.999710 6.605313 1.502187 5.862267 0.000000 2.450361 8.748096 4.209577 5.371857 1.500675 6.995110 2.471962 6.681209 0.000000 2.450435 10.601950 5.019043 6.420171 1.501373 8.544337 2.460805 8.045667 2.455173 0.000000 8.752339 2.447638 6.125144 3.490250 7.022466 1.500648 6.736466 2.478906 6.633259 8.522110 0.000000 10.602475 2.449520 7.365521 3.969245 8.535189 1.500425 8.043273 2.473538 8.493395 10.001679 2.460196 0.000000 5.200079 7.587389 2.368439 3.620080 2.474850 5.131508 1.506656 4.357982 3.020475 3.792754 5.331500 6.551851 0.000000 7.565486 5.205335 3.703409 2.452943 5.122991 2.478783 4.358138 1.507267 5.271902 6.552536 3.043073 3.798844 2.852527 0.000000 1.443398 9.240868 5.743825 6.061198 2.466259 7.833952 3.814223 7.759904 1.535877 2.871975 7.367823 9.301462 4.380894 6.428400 0.000000 1.441944 10.970107 6.347179 6.982778 2.464982 9.209862 3.806585 8.932687 2.869774 1.537360 9.065435 10.662502 4.931023 7.488402 2.395242 0.000000 9.242603 1.442848 7.508439 4.081275 7.840219 2.465783 7.791909 3.818232 7.371116 9.308976 1.535824 2.875008 6.464331 4.388376 7.832135 9.635214 0.000000 10.968890 1.440661 8.526096 4.487915 9.187393 2.465229 8.918842 3.815388 9.041622 10.647671 2.871894 1.537954 7.478495 4.929726 9.630423 11.114982 2.396028 0.000000 6.272478 7.378637 1.383954 4.121804 3.694308 4.836275 2.533906 3.791807 3.926359 4.939519 5.003136 6.182186 1.418863 2.420631 5.388465 6.147725 6.348282 7.291174 0.000000 6.687014 5.453823 4.141887 1.366852 4.304484 2.952847 3.828421 2.559949 4.608747 5.725078 3.497248 4.329899 2.428698 1.407110 5.587154 6.514844 4.504399 5.161914 2.759289 0.000000 5.463460 6.703358 3.633800 2.330961 2.937302 4.334692 2.535561 3.859564 3.475561 4.323730 4.670671 5.738444 1.387772 2.463934 4.510995 5.174994 5.616910 6.510529 2.402152 1.413445 0.000000 7.363861 6.301393 2.430420 3.698657 4.856808 3.694467 3.831098 2.510825 4.963879 6.201530 3.972826 4.942334 2.465414 1.406384 6.322743 7.310892 5.425683 6.153722 1.392965 2.412760 2.813478 0.000000 4.514924 9.542023 2.268095 5.746074 2.194873 7.175047 1.116507 6.311169 2.739602 2.811858 7.194296 8.601387 2.161660 4.839225 4.171638 4.218874 8.340642 9.551754 2.619569 4.585943 3.436149 4.010066 0.000000 4.814233 9.593724 3.323360 5.159937 2.131695 7.096112 1.116426 6.270391 3.424215 2.614154 7.421234 8.457302 2.135897 4.809851 4.594550 4.041151 8.482104 9.380485 3.124455 4.218974 2.939463 4.350580 1.787881 0.000000 9.595052 4.810788 5.411263 3.244288 7.090726 2.132637 6.254946 1.117424 7.370499 8.466835 3.428549 2.612133 4.790527 2.137152 8.468360 9.413869 4.595656 4.040215 4.285566 2.975490 4.243152 3.079919 6.756986 6.477767 0.000000 9.501073 4.525759 4.921957 4.062233 7.171135 2.186487 6.329927 1.112888 7.128213 8.603160 2.734512 2.834243 4.859564 2.166096 8.284945 9.552831 4.172183 4.236970 3.997559 3.458675 4.626369 2.608857 6.602848 6.801463 1.784146 0.000000 2.766286 9.359441 3.983187 6.223618 2.187681 7.584275 2.759861 7.146862 1.111067 2.773455 7.142966 9.081049 3.457949 5.744142 2.181669 3.326427 7.980343 9.712108 4.060787 5.309498 4.226470 5.181290 2.557516 3.743639 7.873479 7.444549 0.000000 3.406803 7.670170 3.913522 4.587204 2.127896 5.975297 2.695074 5.736866 1.111798 3.411726 5.539370 7.471439 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3.927356 5.404281 6.597342 7.881243 6.361661 0.000000 8.581169 6.689450 2.730008 4.623320 5.912575 4.090718 4.733285 2.764716 6.173040 7.181877 4.380320 5.173817 3.457380 2.174006 7.545215 8.380395 5.899606 6.501399 2.180516 3.442274 3.912767 1.099833 4.764053 5.114151 3.286755 2.452272 6.393042 5.456454 7.431144 7.292362 4.320625 3.984897 5.157292 5.391585 7.587302 8.008414 9.320652 8.437170 6.240121 6.403003 7.327801 6.833701 5.006637 0.000000 7.813387 8.798408 0.988742 6.082361 5.200029 6.234014 3.815636 4.988031 5.533846 6.173810 6.364024 7.446941 3.255832 3.936060 7.059945 7.566155 7.810095 8.701296 1.991924 4.699634 4.418729 2.530728 3.370161 4.101994 5.442716 4.802779 5.404063 5.153390 6.101381 6.294523 6.370988 5.688979 7.498661 7.634963 7.408032 7.547658 8.345092 7.901724 8.017786 8.181257 9.592504 8.918320 5.375134 2.357522 0.000000 8.043015 3.768389 6.022579 1.047966 6.034493 1.635739 5.787798 2.302953 6.188530 7.394892 2.519272 2.696155 4.412466 2.425477 6.812314 7.909781 3.082900 3.234515 4.619813 1.955946 3.252794 3.825779 6.521776 6.251830 2.632061 3.331686 7.037524 5.326366 8.180576 7.533308 3.502038 2.588587 3.640038 2.878771 6.203395 7.277882 8.975693 7.419853 2.722343 4.061023 4.256912 2.903307 3.645049 4.533756 6.317734 0.000000 0.4993990 0.1191303 0.1041654 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= 254 254 254 254 255 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 13595 LenP2D= 42294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.31D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.80693380433 -1032.89645456665 -0.089520762325 -1033.08583567571 -0.189381109051 -1033.09801761619 -0.012181940480 -1033.11188255741 -0.013864941222 -1033.11319069038 -0.001308132970 -1033.11325527791 -0.000064587534 -1033.11326491641 -0.000009638498 -1033.11287102083 0.000393895581 -1033.11287088421 0.000000136623 -1033.11287151932 -0.000000635113 -1033.11287184839 -0.000000329074 -1033.11287187087 -0.000000022480 -1033.11287187142 -0.000000000547 -1033.11287187151 -0.000000000086 -1033.11287187156 -0.000000000052 -1033.11287187157 -0.000000000016 -1033.11287187 17 1.028699535230e+03 -6.122718169019e+03 2.205807275955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39341440e+00 1.37325857e+00 5.59148065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014257075 -0.008885947 0.010579172 0.014374830 -0.008437018 0.010361443 -0.013363996 0.015701743 0.015721705 0.026001582 -0.017911374 -0.019480479 -0.008746834 0.010665753 0.007652135 0.007315467 0.009782684 0.004076032 -0.005415182 -0.002636278 -0.005429919 0.001647673 -0.001736491 -0.011647982 0.010573225 -0.004468166 -0.007949819 0.006673798 -0.004208726 -0.010987019 -0.012025300 -0.006402712 -0.005411150 -0.002296283 -0.002792898 -0.010722591 -0.000504058 0.008698784 0.007808722 0.003695440 0.005326415 0.007903384 0.002017224 -0.001155700 0.009350135 -0.009426009 0.004716252 -0.000538847 -0.001728942 -0.002763902 0.010048806 0.010530563 0.004745288 0.000028685 -0.004130334 -0.004947513 -0.006475693 -0.012237905 -0.000591235 -0.000736909 0.004099105 -0.002494128 -0.003077096 -0.000968276 -0.003798796 -0.003535724 0.000401401 -0.003347867 -0.001378100 -0.001397049 -0.004189647 0.002728394 0.002601961 -0.005154409 0.002209933 0.000845153 -0.001881075 0.001654558 -0.003996072 0.002680306 0.001064123 -0.003496974 -0.000206700 -0.001005139 -0.000361779 0.000539205 0.004511567 0.000757861 -0.001099529 0.001383448 0.003443837 0.002783022 -0.000704625 0.004235213 0.000333957 -0.001411635 -0.001408785 -0.000328471 0.003526064 -0.001202325 -0.001543545 0.001686070 0.006352421 0.000123745 -0.001799042 0.007488052 0.000383887 0.000523269 0.000138012 0.004009081 -0.006295592 0.001977545 0.002395733 -0.005841014 -0.006318344 -0.000105879 -0.001902018 -0.007734183 0.000759810 -0.000416312 -0.001150164 0.004432817 -0.006231564 -0.002023216 0.002313787 -0.006068098 0.000533391 0.000208472 0.001162540 0.004257092 0.004665437 0.005369853 0.000685475 0.001127684 0.001554416 -0.006457234 0.004694142 0.008141915 0.026001582 0.006582246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.12837450268 -1033.12839546678 -0.000020964098 -1033.12839486863 0.000000598152 -1033.12839566667 -0.000000798045 -1033.12839567682 -0.000000010143 -1033.12839568100 -0.000000004179 -1033.12839568159 -0.000000000596 -1033.12839568160 -0.000000000012 -1033.12839568 8 1.028173284970e+03 -6.097438273572e+03 2.193410861188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787228 -18.772239 -18.749507 -18.745050 -14.035029 -13.986949 -9.956129 -9.955421 -9.952823 -9.948298 -9.947570 -9.945125 -9.940046 -9.930974 -9.929972 -9.916452 -9.915034 -9.912758 -9.910920 -9.908073 -9.907255 -9.887472 -0.961923 -0.947210 -0.930739 -0.922532 -0.866317 -0.834217 -0.770423 -0.717976 -0.713750 -0.689822 -0.673914 -0.657514 -0.636208 -0.605763 -0.601000 -0.578167 -0.566084 -0.556362 -0.531966 -0.520758 -0.494739 -0.486460 -0.467996 -0.452448 -0.441092 -0.439358 -0.437672 -0.430618 -0.426571 -0.412724 -0.410897 -0.405625 -0.401301 -0.386688 -0.383054 -0.376327 -0.372147 -0.365125 -0.358322 -0.357099 -0.346687 -0.343832 -0.335319 -0.333146 -0.328525 -0.326847 -0.322983 -0.312641 -0.306705 -0.299929 -0.293192 -0.284446 -0.270786 -0.248027 -0.244551 -0.219159 -0.214686 -0.206378 -0.194440 -0.165388 -0.162412 -0.036782 -0.010342 0.030827 0.036982 0.059968 0.064781 0.070255 0.084887 0.087979 0.092228 0.099111 0.104218 0.105530 0.105959 0.112791 0.114840 0.123085 0.128951 0.130709 0.134947 0.139449 0.144922 0.147787 0.152083 0.155712 0.158188 0.163650 0.166689 0.168410 0.177856 0.183116 0.184459 0.187036 0.188919 0.192758 0.195920 0.197427 0.206532 0.209506 0.212763 0.215341 0.218003 0.226992 0.234777 0.242820 0.245180 0.253961 0.260888 0.271552 0.276868 0.284784 0.294665 0.299032 0.306935 0.313433 0.314311 0.319370 0.322642 0.330005 0.334034 0.337368 0.347038 0.349111 0.357106 0.362463 0.365623 0.369832 0.374906 0.376564 0.382236 0.387106 0.390841 0.399811 0.407318 0.409294 0.420677 0.428910 0.431591 0.436938 0.447755 0.456919 0.464029 0.467124 0.483135 0.494893 0.501242 0.506181 0.522087 0.533976 0.550696 0.573717 0.585755 0.609069 0.615313 0.619378 0.640361 0.651177 0.692060 0.696060 0.710982 0.717825 0.733819 0.744275 0.751048 0.762311 0.777061 0.798048 0.837577 0.843146 0.857847 0.874152 0.880969 0.883468 0.887784 0.899773 0.906201 0.909365 0.918451 0.930317 0.934800 0.947819 0.956811 0.964397 0.980635 0.993616 1.003128 1.010109 1.018093 1.023263 1.041040 1.047062 1.065573 1.076015 1.088683 1.098332 1.104190 1.117541 1.123641 1.128994 1.137917 1.145741 1.155066 1.162612 1.175555 1.180382 1.188517 1.214228 1.215357 1.242498 1.275645 1.284272 1.329344 1.358248 1.399135 1.437781 1.473631 1.493878 1.516998 1.561687 1.687516 1.713357 1.728089 1.814172 22.334698 22.462253 22.488619 22.536871 22.541390 22.562113 22.581142 22.598770 22.612777 22.630561 22.634918 22.656615 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13243 0.85935 0.94991 0.90160 1.04715 1.21591 1.13721 0.28044 0.40430 0.32002 1.13243 0.85934 0.95087 0.90093 1.05108 1.26887 1.07981 0.28470 0.43667 0.27495 1.13230 0.85945 0.94643 0.90185 1.15793 1.10993 1.18536 0.40555 0.34177 0.40833 1.13230 0.85943 0.94318 0.90880 1.09135 1.16556 1.19562 0.25657 0.42221 0.45760 1.15940 0.83088 0.83025 0.75553 0.98324 0.94189 1.08354 0.15998 0.11828 0.24834 1.15943 0.83088 0.82064 0.79152 0.98491 0.98105 1.03615 0.21962 0.19014 0.23038 1.17429 0.81413 0.72878 0.67553 0.87422 0.82180 0.95358 0.09285 0.08282 0.24492 1.17433 0.81408 0.72794 0.68383 0.88167 0.79860 0.95596 0.09448 0.09440 0.27024 1.17432 0.81420 0.73291 0.61637 0.94944 0.84963 0.84083 0.18554 0.05246 0.12629 1.17433 0.81419 0.73386 0.60812 0.80732 0.90262 0.92581 0.08854 0.10130 0.18267 1.17432 0.81418 0.73308 0.61247 0.95760 0.86862 0.81090 0.19155 0.07148 0.09494 1.17433 0.81419 0.73418 0.61012 0.79547 0.90794 0.93160 0.07666 0.09433 0.19364 1.17436 0.81390 0.75051 0.42555 0.90034 0.86337 0.83178 -0.12608 -0.00449 0.02685 1.17428 0.81400 0.74221 0.39652 0.87866 0.87781 0.85883 -0.12819 -0.04479 0.03856 1.17441 0.81415 0.74474 0.61261 0.73390 0.91374 0.93810 0.07775 0.13099 0.18455 1.17441 0.81414 0.74383 0.61527 0.96252 0.81749 0.80568 0.19325 0.08073 0.11264 1.17440 0.81416 0.74410 0.61957 0.73693 0.90784 0.94530 0.06965 0.11637 0.19683 1.17440 0.81414 0.74293 0.62136 0.96748 0.84716 0.77544 0.20015 0.09163 0.08809 1.17439 0.81388 0.76139 0.38113 0.89791 0.82092 0.82376 0.05567 0.06556 0.11954 1.17441 0.81384 0.76247 0.37267 0.92087 0.81781 0.80129 -0.00548 0.10893 0.14297 1.17431 0.81394 0.74378 0.58826 0.91101 0.88726 0.83831 0.09623 0.24138 0.22107 1.17429 0.81403 0.73756 0.57014 0.90541 0.88038 0.85807 0.16747 0.25863 0.26834 0.50901 0.25937 0.51130 0.26646 0.51068 0.25151 0.51258 0.27076 0.50952 0.29440 0.51298 0.25953 0.50976 0.30226 0.51368 0.27635 0.51063 0.27437 0.51053 0.24356 0.51058 0.27751 0.51264 0.26319 0.51190 0.29302 0.51602 0.27235 0.51607 0.27318 0.51204 0.29513 0.51098 0.28176 0.51487 0.26013 0.51499 0.26107 0.51154 0.28807 0.50721 0.19920 0.51426 0.26514 0.48602 0.16232 0.44172 0.16083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.248309 -0.239650 -0.448894 -0.432621 -0.111335 -0.244730 -0.462923 -0.495545 -0.341996 -0.338768 -0.329131 -0.332463 0.343917 0.392105 -0.324943 -0.319945 -0.325136 -0.322796 0.085844 0.090225 -0.515574 -0.634335 0.231616 0.222242 0.237814 0.216655 0.196074 0.227488 0.187979 0.209973 0.215001 0.245914 0.211911 0.224164 0.195083 0.211621 0.210755 0.192827 0.207260 0.225000 0.223938 0.200394 0.293591 0.220593 0.351658 0.397451 0.00000 1.56492872e+00 1.47309170e+00 5.40236721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9777 3.7442 1.3731 5.6326 -135.4912 -131.3508 -128.5376 2.8427 1.2511 3.0814 -3.6980 0.4424 3.2556 2.8427 1.2511 3.0814 57.2342 58.9147 1.3082 27.3157 127.6696 -89.8150 2.0871 12.1153 22.6111 8.5452 -11032.4124 -2049.1633 -709.6355 -62.4041 -131.7559 -14.5086 -21.3247 -21.0945 -96.6208 -2468.7036 -1753.0343 -389.7796 31.4963 -7.8874 4.2097 0 -1033.1283957 8.746E-9 2.33E-5 -2.7493842,0.3289089,2.4204754,2.1134996,0.9301432,2.2909254 C01 [X(C16H24N2O4)] 1.5649287 1.4730917 0.5402367 @ 0.000012620 0.000015893 -0.000004185 -0.000012017 0.000017986 -0.000016789 0.000022282 -0.000011359 0.000032043 0.000052747 0.000030460 0.000020295 0.000000008 0.000010725 0.000014293 -0.000010641 0.000017676 -0.000016644 -0.000010894 -0.000045739 0.000012367 0.000008550 -0.000061586 0.000012706 -0.000023237 0.000025885 -0.000028027 0.000027767 -0.000018806 0.000030126 0.000019563 0.000005354 -0.000038899 -0.000012638 -0.000004682 0.000028570 -0.000012175 0.000044222 0.000051862 -0.000009874 -0.000055309 -0.000034139 0.000030683 -0.000024695 0.000001593 -0.000019157 0.000013379 -0.000037460 -0.000030016 -0.000015191 -0.000000899 0.000006634 0.000015945 -0.000051580 -0.000034832 -0.000047909 -0.000030083 -0.000005180 0.000064118 0.000053708 0.000061572 -0.000054706 -0.000053934 0.000036595 0.000026176 0.000024380 -0.000004743 -0.000000045 0.000009176 0.000001221 0.000019354 0.000011443 -0.000002945 0.000025132 0.000007307 -0.000006789 0.000017769 0.000001703 0.000012298 -0.000025557 0.000006317 0.000011061 -0.000009874 0.000007791 -0.000012325 -0.000004010 -0.000007938 -0.000013571 0.000012436 0.000005517 -0.000003251 -0.000023955 0.000006270 -0.000004616 -0.000004846 0.000002987 0.000012333 -0.000001248 -0.000017323 0.000004556 0.000018259 -0.000006018 -0.000006091 0.000002202 -0.000008682 0.000000499 -0.000005784 -0.000008380 -0.000005170 0.000007210 0.000003668 -0.000004355 0.000007924 0.000009296 0.000012718 0.000005528 -0.000010832 0.000007079 -0.000011012 -0.000011035 0.000008077 0.000006910 -0.000009234 0.000004858 0.000013318 0.000000333 -0.000014117 0.000015148 0.000014344 -0.000019359 -0.000019872 0.000012271 -0.000007210 -0.000002522 0.000016926 -0.000068520 0.000009699 -0.000005213 284.1821999999998 AuxInfo=1/0/N:9,10,11,12,15,16,17,18,21,22,7,8,13,14,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,13.3,14.3,15.3,16.3/rA:46OOOONNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8;s1s9;s1s10;s2s11;s2s12;s3s13;s4s14;s13s20;s14s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229366 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,17,18,21,22,7,8,13,14,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,13.3,14.3,15.3,16.3/rA:46OOOONNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8;s1s9;s1s10;s2s11;s2s12;s3s13;s4s14;s13s20;s14s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7737.inp" -scrdir="/scratch/" chk=000229366-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 000229366 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000516 0.000119 0.075401 0.025524 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.632930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.7256813495 268 624 268 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:9,10,11,12,15,16,17,18,21,22,7,8,13,14,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,13.3,14.3,15.3,16.3/rA:46OOOONNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8;s1s9;s1s10;s2s11;s2s12;s3s13;s4s14;s13s20;s14s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.846183 0.000000 6.875194 8.783583 0.000000 7.124958 4.712299 5.636913 0.000000 2.905329 9.267619 4.227508 5.123565 0.000000 9.238428 2.906105 6.190412 2.606609 7.117985 0.000000 4.309391 9.078390 2.830343 4.987625 1.482025 6.647578 0.000000 9.095689 4.325888 5.036068 2.901409 6.653281 1.502050 5.903892 0.000000 2.484209 8.977946 4.646232 5.379957 1.485982 7.155295 2.467856 6.876383 0.000000 2.485605 10.701460 5.189545 6.436968 1.484012 8.544318 2.468037 8.042639 2.437412 0.000000 9.074157 2.482012 6.344193 3.320855 7.214666 1.496604 6.848285 2.494471 6.944381 8.689518 0.000000 10.634900 2.484111 7.492292 3.726468 8.531647 1.491924 8.051283 2.489825 8.616584 9.930851 2.455173 0.000000 5.304218 7.676863 2.419978 3.728395 2.507585 5.155748 1.524689 4.381035 3.125092 3.807882 5.424931 6.553846 0.000000 7.695436 5.290721 3.766817 2.455192 5.168030 2.503005 4.386242 1.521897 5.446472 6.554996 3.100888 3.818767 2.862082 0.000000 1.473955 9.438998 6.170634 5.962386 2.474972 7.937996 3.813953 7.891583 1.536278 2.870086 7.675688 9.342796 4.451800 6.549945 0.000000 1.472654 11.070526 6.584588 6.918160 2.472192 9.193678 3.813532 8.913049 2.866811 1.537787 9.264824 10.551429 4.948310 7.485059 2.406460 0.000000 9.486582 1.473319 7.713497 3.875011 7.990186 2.479503 7.866297 3.838207 7.594755 9.433484 1.536429 2.875585 6.528777 4.435449 8.057205 9.788239 0.000000 10.968442 1.470779 8.668417 4.229849 9.181718 2.480791 8.920041 3.838847 9.126978 10.574022 2.876011 1.538155 7.481653 4.959058 9.636358 10.999011 2.405943 0.000000 6.537983 7.548371 1.419033 4.219050 3.788856 4.914467 2.553825 3.855406 4.218143 5.009012 5.161607 6.258262 1.420632 2.455304 5.648388 6.253546 6.485320 7.376098 0.000000 6.664898 5.447864 4.240405 1.397101 4.302778 2.917901 3.866682 2.552164 4.633639 5.680468 3.491310 4.264225 2.463789 1.428077 5.532716 6.423090 4.469410 5.091593 2.822156 0.000000 5.398469 6.710592 3.707705 2.427113 2.904848 4.308101 2.561421 3.849048 3.415479 4.268529 4.689454 5.675724 1.410504 2.459863 4.391162 5.073581 5.601359 6.441334 2.430452 1.413810 0.000000 7.618621 6.456215 2.478660 3.730137 4.941887 3.758572 3.856563 2.559445 5.251905 6.255433 4.104478 5.017263 2.463060 1.413270 6.576605 7.392475 5.540877 6.237960 1.411516 2.445225 2.812946 0.000000 4.589158 9.588454 2.420138 5.816222 2.167331 7.190806 1.115663 6.369705 2.695373 2.889342 7.246987 8.620095 2.162799 4.867360 4.156239 4.283069 8.336476 9.537452 2.672500 4.598475 3.419128 4.065306 0.000000 4.812841 9.731449 3.152731 5.421372 2.101696 7.159438 1.109105 6.304352 3.393500 2.552028 7.551093 8.483876 2.153030 4.836574 4.572577 3.995600 8.605284 9.425917 3.022660 4.339594 3.085663 4.290705 1.776836 0.000000 9.626118 4.817552 5.490221 3.175788 7.089698 2.099387 6.298652 1.109591 7.507129 8.397360 3.409439 2.565745 4.818403 2.163018 8.506266 9.290877 4.576704 4.005215 4.342287 2.988317 4.248495 3.120210 6.851837 6.521330 0.000000 9.757125 4.575484 5.061384 3.959360 7.284774 2.168344 6.411851 1.113366 7.425445 8.681069 2.722744 2.869905 4.912373 2.182404 8.536686 9.634969 4.171661 4.268158 4.097858 3.461139 4.634701 2.692790 6.709728 6.842646 1.790317 0.000000 2.771757 9.678281 4.564264 6.294902 2.158260 7.848621 2.775958 7.468866 1.119626 2.740117 7.538320 9.333538 3.621502 6.023849 2.178492 3.304370 8.266885 9.906634 4.462873 5.415556 4.228533 5.596399 2.536322 3.690907 8.150751 7.886345 0.000000 3.433864 7.936023 4.355919 4.616213 2.120209 6.189997 2.677308 5.991549 1.105387 3.391989 5.882915 7.660352 2.755098 4.628369 2.173748 3.856207 6.536871 8.149894 3.717133 3.874963 2.864516 4.540005 2.938507 3.726923 6.709488 6.514501 1.799987 0.000000 2.772473 11.384342 5.154819 7.272826 2.165136 9.205582 2.786202 8.618455 2.749690 1.119863 9.260081 10.629350 4.264560 7.102056 3.311377 2.176324 10.075156 11.329816 5.264592 6.388518 4.987020 6.604711 2.763565 2.897405 9.028290 9.147932 2.576795 3.760997 0.000000 3.433460 11.032690 5.320079 6.552728 2.120897 8.723676 2.683897 8.128346 3.394519 1.107044 9.048854 10.045571 3.977874 6.670786 3.859171 2.172270 9.846716 10.760543 5.148838 5.807817 4.424135 6.377104 3.249526 2.293578 8.341111 8.804409 3.754640 4.221888 1.801283 0.000000 9.861492 2.762565 6.516684 4.320175 7.932103 2.151408 7.429818 2.780651 7.626179 9.414206 1.113646 2.744020 5.996424 3.576860 8.460390 10.082020 2.180089 3.301311 5.488672 4.291722 5.463152 4.321926 7.699408 8.137235 3.704270 2.543942 8.101431 6.552738 9.896191 9.784842 0.000000 8.083560 3.436782 5.577900 3.076247 6.272197 2.124225 5.949308 2.695500 5.909108 7.753627 1.104779 3.404733 4.597037 2.716141 6.677209 8.333829 2.181455 3.865136 4.414847 2.968082 3.951558 3.561024 6.298003 6.736696 3.729250 2.980892 6.463891 4.832302 8.276207 8.186573 1.800252 0.000000 11.378693 2.773864 7.686529 4.655390 9.199526 2.153082 8.599970 2.777512 9.242223 10.621730 2.754408 1.114292 7.078930 4.242459 10.065267 11.328952 3.314985 2.180359 6.574901 4.970187 6.368127 5.233750 9.059915 9.047299 2.905394 2.709188 9.867127 8.256118 11.244535 10.754151 2.573053 3.759565 0.000000 10.877022 3.433751 7.656428 3.792374 8.665960 2.123703 8.145350 2.700039 8.930882 9.998624 3.408322 1.106151 6.670819 4.000143 9.666124 10.647321 3.860595 2.176373 6.416434 4.378070 5.767155 5.208379 8.791736 8.440272 2.300738 3.223687 9.695223 8.052026 10.745615 9.992623 3.756276 4.228807 1.800402 0.000000 2.123909 8.867017 6.521559 5.321817 2.750923 7.463085 4.103068 7.552933 2.176305 3.285340 7.290880 8.799200 4.494354 6.300373 1.111531 2.683158 7.545550 8.992069 5.780234 5.124933 4.090782 6.556668 4.685413 4.787589 8.105490 8.304829 3.098500 2.483618 4.001151 4.078590 8.174174 6.374244 9.604958 9.076936 0.000000 2.062295 9.532928 6.723732 6.522102 3.440329 8.291939 4.646866 8.350845 2.191938 3.851862 7.835783 9.694260 5.179891 7.073965 1.102632 3.333158 8.111175 9.891607 6.244307 6.135727 5.124932 7.098375 4.821736 5.502610 9.064086 8.926695 2.485844 2.562446 4.096814 4.891761 8.570516 6.814054 10.373111 10.125026 1.810206 0.000000 2.062283 12.167266 7.365447 7.972527 3.437722 10.271650 4.647230 9.953115 3.850416 2.192675 10.363344 11.621164 5.900195 8.512774 3.334297 1.102786 10.888967 12.077800 7.163081 7.472085 6.107335 8.358806 5.009442 4.673047 10.296101 10.667266 4.092116 4.889951 2.480570 2.558431 11.173062 9.430075 12.401161 11.685685 3.669703 4.113002 0.000000 2.122514 10.629710 6.921755 6.398641 2.744131 8.818677 4.098580 8.639574 3.277815 2.176135 8.988690 10.104258 4.995963 7.289778 2.680360 1.111629 9.416175 10.474909 6.385178 6.096716 4.831149 7.393049 4.797895 4.218999 8.944104 9.456876 3.991553 4.071990 3.096037 2.479619 9.883786 8.134113 10.954239 10.140360 2.475100 3.667445 1.811042 0.000000 8.827198 2.126686 7.786243 3.338336 7.493724 2.758416 7.540199 4.133187 7.122819 8.887050 2.180461 3.288909 6.286390 4.493630 7.427050 9.111685 1.111419 2.682548 6.483054 4.172519 5.200700 5.697256 8.116811 8.261053 4.784004 4.708951 7.898031 6.119519 9.606981 9.292591 3.100783 2.495630 4.001607 4.076393 6.805674 7.515998 10.202351 8.656577 0.000000 9.665180 2.063121 8.109613 4.753291 8.375414 3.443585 8.308282 4.668371 7.794843 9.816453 2.187059 3.859258 7.043805 5.151875 8.203305 10.120531 1.101788 3.332718 6.973954 5.218517 6.220563 6.099567 8.677131 9.137929 5.509556 4.842141 8.377098 6.714586 10.386340 10.331971 2.492194 2.566160 4.105765 4.895170 7.769507 8.109838 11.215948 9.821325 1.806307 0.000000 12.051515 2.062294 9.614809 5.244336 10.252072 3.442701 9.961358 4.665549 10.224882 11.634040 3.857108 2.187927 8.508885 5.908974 10.726874 12.060162 3.334297 1.102063 8.348311 6.113991 7.481029 7.154869 10.580352 10.428452 4.683153 4.979451 11.004572 9.250609 12.399888 11.786183 4.086418 4.896691 2.484823 2.561532 10.063505 10.980760 13.132753 11.509264 3.670028 4.113999 0.000000 10.450097 2.123416 8.765362 3.760912 8.792395 2.764843 8.669419 4.139484 8.785701 10.127684 3.295870 2.181137 7.303706 5.031453 9.164813 10.441376 2.683187 1.111842 7.404528 4.856807 6.125939 6.402021 9.385288 9.142280 4.229272 4.802327 9.651091 7.867973 10.956739 10.288014 3.995762 4.091509 3.100342 2.484191 8.426317 9.463095 11.501923 9.833428 2.478061 3.667116 1.806868 0.000000 4.705838 7.113701 4.579119 2.655817 2.545868 4.956210 2.755560 4.723692 3.117694 3.787928 5.315638 6.264306 2.161734 3.450431 3.768398 4.330648 5.991540 6.839545 3.420306 2.174661 1.093879 3.906816 3.750512 3.215439 5.057589 5.594140 4.109792 2.761408 4.672298 3.954822 6.200822 4.584083 7.068162 6.320308 3.281999 4.594861 5.374741 3.927356 5.404280 6.597342 7.881242 6.361661 0.000000 8.581169 6.689450 2.730008 4.623320 5.912574 4.090717 4.733286 2.764716 6.173040 7.181876 4.380319 5.173817 3.457380 2.174006 7.545214 8.380395 5.899605 6.501398 2.180516 3.442274 3.912767 1.099833 4.764053 5.114151 3.286755 2.452271 6.393042 5.456453 7.431145 7.292362 4.320625 3.984896 5.157291 5.391584 7.587302 8.008415 9.320652 8.437170 6.240120 6.403002 7.327800 6.833701 5.006637 0.000000 7.813388 8.798408 0.988743 6.082361 5.200029 6.234014 3.815637 4.988032 5.533846 6.173810 6.364024 7.446941 3.255833 3.936060 7.059946 7.566156 7.810094 8.701296 1.991924 4.699634 4.418730 2.530728 3.370162 4.101995 5.442716 4.802779 5.404063 5.153391 6.101381 6.294524 6.370988 5.688978 7.498660 7.634963 7.408033 7.547659 8.345093 7.901725 8.017786 8.181257 9.592503 8.918320 5.375135 2.357522 0.000000 8.043016 3.768389 6.022579 1.047966 6.034493 1.635739 5.787799 2.302953 6.188530 7.394893 2.519272 2.696155 4.412467 2.425477 6.812314 7.909782 3.082900 3.234514 4.619813 1.955946 3.252795 3.825779 6.521777 6.251831 2.632062 3.331687 7.037526 5.326366 8.180577 7.533308 3.502039 2.588588 3.640038 2.878771 6.203396 7.277883 8.975694 7.419854 2.722343 4.061023 4.256911 2.903306 3.645049 4.533757 6.317735 0.000000 C16H24N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:9,10,11,12,15,16,17,18,21,22,7,8,13,14,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,13.3,14.3,15.3,16.3/rA:46OOOONNCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s5;s6;s6;s7;s8;s1s9;s1s10;s2s11;s2s12;s3s13;s4s14;s13s20;s14s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4993990 0.1191303 0.1041654 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= 16290 NPrTT= 82344 LenC2= 13595 LenP2D= 42294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.31D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.83445608542 -1032.91007775028 -0.075621664863 -1033.09049183942 -0.180414089137 -1033.10758511346 -0.017093274039 -1033.12734597545 -0.019760861997 -1033.12875943297 -0.001413457518 -1033.12884815030 -0.000088717328 -1033.12886489879 -0.000016748496 -1033.12845608629 0.000408812508 -1033.12845707733 -0.000000991039 -1033.12845721330 -0.000000135972 -1033.12845800086 -0.000000787568 -1033.12845804700 -0.000000046139 -1033.12845804980 -0.000000002794 -1033.12845805021 -0.000000000411 -1033.12845805020 0.000000000005 -1033.12845805021 -0.000000000002 -1033.12845805 17 1.028172838596e+03 -6.097437328574e+03 2.193410350578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420991. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.53D+02 9.31D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.01D+02 2.07D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.52D-01 4.96D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.51D-04 1.05D-03. 81 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.02D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.93D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.05D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 640 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.994 -5.146 190.601 -1.510 12.757 152.204 400.875 -13.825 344.742 -7.942 54.217 273.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4530.900S Fri Jan 5 16:01:48 2018 -18.78722 -18.77226 -18.74951 -18.74505 -14.03504 -13.98696 -9.95613 -9.95543 -9.95284 -9.94830 -9.94757 -9.94514 -9.94007 -9.93097 -9.92997 -9.91645 -9.91504 -9.91277 -9.91092 -9.90808 -9.90726 -9.88747 -0.96192 -0.94723 -0.93074 -0.92253 -0.86632 -0.83422 -0.77042 -0.71797 -0.71375 -0.68983 -0.67392 -0.65751 -0.63621 -0.60577 -0.60100 -0.57817 -0.56609 -0.55636 -0.53197 -0.52076 -0.49474 -0.48647 -0.46801 -0.45246 -0.44109 -0.43936 -0.43767 -0.43062 -0.42657 -0.41273 -0.41090 -0.40563 -0.40130 -0.38669 -0.38305 -0.37633 -0.37215 -0.36512 -0.35832 -0.35710 -0.34669 -0.34384 -0.33532 -0.33315 -0.32853 -0.32685 -0.32299 -0.31264 -0.30671 -0.29993 -0.29319 -0.28445 -0.27079 -0.24803 -0.24455 -0.21916 -0.21469 -0.20638 -0.19444 -0.16539 -0.16242 -0.03678 -0.01034 0.03083 0.03694 0.05998 0.06478 0.07025 0.08488 0.08798 0.09223 0.09910 0.10421 0.10552 0.10595 0.11279 0.11484 0.12308 0.12895 0.13070 0.13494 0.13944 0.14492 0.14778 0.15208 0.15571 0.15818 0.16364 0.16669 0.16841 0.17785 0.18311 0.18445 0.18702 0.18892 0.19275 0.19592 0.19742 0.20653 0.20950 0.21277 0.21534 0.21800 0.22699 0.23477 0.24281 0.24517 0.25395 0.26086 0.27154 0.27687 0.28477 0.29464 0.29902 0.30692 0.31343 0.31429 0.31936 0.32264 0.32999 0.33403 0.33734 0.34704 0.34909 0.35709 0.36245 0.36561 0.36982 0.37490 0.37658 0.38224 0.38711 0.39084 0.39980 0.40732 0.40930 0.42067 0.42891 0.43156 0.43693 0.44774 0.45692 0.46403 0.46712 0.48312 0.49487 0.50126 0.50617 0.52209 0.53397 0.55072 0.57370 0.58578 0.60908 0.61532 0.61938 0.64033 0.65122 0.69205 0.69606 0.71098 0.71780 0.73381 0.74427 0.75105 0.76232 0.77705 0.79803 0.83758 0.84314 0.85789 0.87413 0.88096 0.88346 0.88777 0.89973 0.90620 0.90939 0.91845 0.93031 0.93479 0.94781 0.95680 0.96439 0.98060 0.99361 1.00311 1.01012 1.01808 1.02326 1.04104 1.04705 1.06557 1.07601 1.08866 1.09832 1.10418 1.11754 1.12365 1.12899 1.13791 1.14574 1.15506 1.16259 1.17551 1.18037 1.18851 1.21420 1.21535 1.24249 1.27563 1.28427 1.32933 1.35828 1.39914 1.43780 1.47363 1.49387 1.51699 1.56168 1.68752 1.71336 1.72810 1.81419 22.33469 22.46223 22.48862 22.53686 22.54138 22.56211 22.58113 22.59877 22.61277 22.63055 22.63491 22.65661 22.66390 22.70556 22.75100 22.80841 31.51084 31.54602 41.51020 41.52329 41.53346 41.59639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.248377 -0.239577 -0.448911 -0.432633 -0.111329 -0.244775 -0.462899 -0.495569 -0.342014 -0.338739 -0.329133 -0.332688 0.344002 0.392002 -0.324797 -0.319942 -0.325328 -0.322700 0.085984 0.090208 -0.515831 -0.634179 0.231584 0.222265 0.237838 0.216663 0.196059 0.227482 0.187961 0.209969 0.215054 0.245929 0.211985 0.224208 0.195036 0.211597 0.210764 0.192827 0.207325 0.225027 0.223933 0.200398 0.293654 0.220570 0.351655 0.397443 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 O O O O N N C C C C C C C C C C C C C C C C -0.248377 -0.239577 -0.097256 -0.035190 -0.111329 -0.244775 -0.009051 -0.041069 0.081527 0.059191 0.131850 0.103504 0.344002 0.392002 0.081837 0.083649 0.107024 0.101631 0.085984 0.090208 -0.222176 -0.413609 0.00000 1.56705733e+00 1.54271779e+00 2.72234425e-01 2.61993823e+02 -5.14605815e+00 1.90600937e+02 -1.51034391e+00 1.27573713e+01 1.52203749e+02 -20.9808 -0.0003 0.0006 0.0007 2.2267 10.5248 24.4160 35.6596 43.2026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4812 34.9795 42.9151 58.4339 67.5199 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