Gaussian 09 GINC-KIMIK2030 CBGUSER 000288831 EM64L-G09RevD.01 14-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 222.1772999999999 0 1 AuxInfo=1/0/N:18,8,16,17,6,7,11,14,15,12,4,5,10,13,3,9,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,16.3,18.1/rA:41O1NCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26172.inp" -scrdir="/scratch/" chk=000288831.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 000288831 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 9 3 9 30 4 5 19 6 20 21 7 22 23 8 24 25 8 26 27 28 29 10 11 31 32 12 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.2202 1.4889 1.397 1.012 1.5433 1.5433 1.1282 1.5331 1.107 1.1078 1.5331 1.1078 1.107 1.5344 1.1061 1.1069 1.5344 1.1069 1.1061 1.1073 1.1057 1.5186 1.5333 1.1085 1.1087 1.535 1.1098 1.11 1.5053 1.1087 1.1088 1.4034 1.4034 1.3973 1.0878 1.3973 1.0878 1.3985 1.0887 1.3985 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 2 9 9 9 11 11 31 10 10 10 12 12 33 11 11 11 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 30 30 4 5 19 5 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 2 10 10 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 121.5032 116.3213 122.1755 110.2179 110.2176 107.3632 111.5556 108.6835 108.6841 113.0537 109.7313 108.3586 110.0247 109.6084 105.7942 113.0547 108.3588 109.7309 109.6081 110.0245 105.7936 111.4499 110.0633 109.6007 109.9596 109.8461 105.7637 111.4502 109.6003 110.0637 109.8461 109.9597 105.7633 111.2911 109.6966 110.0081 109.6964 110.008 106.0026 120.7531 124.5972 114.6496 110.5519 110.0934 109.9698 109.9834 109.9972 106.1533 111.4417 109.8457 109.834 110.3804 110.3891 104.743 110.5548 110.1463 110.1439 110.3236 110.3012 105.249 120.2239 120.2347 119.5407 120.109 120.0293 119.861 120.1084 120.035 119.856 120.2433 119.8237 119.9329 120.2439 119.8225 119.9335 119.7541 120.122 120.1238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 30 30 30 3 3 30 30 2 2 2 5 5 5 19 19 19 2 2 2 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 2 2 2 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 5 19 4 5 19 1 10 1 10 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 118.1998 -118.2365 -0.0181 -61.8094 61.7543 179.9726 -0.0092 -179.9596 -179.9994 0.0502 72.3911 -50.8388 -165.9067 -50.3916 -173.6215 71.3107 -170.2054 66.5646 -48.5032 -72.3923 165.905 50.8378 50.3906 -71.3121 173.6207 170.2041 48.5014 -66.5657 53.4742 -68.7987 175.2844 176.5417 54.2688 -61.6481 -67.5223 170.2049 54.2879 -53.4719 -175.2821 68.8015 67.5253 -54.2848 -170.2013 -176.5395 61.6503 -54.2661 -55.7269 65.8547 -177.9154 66.6057 -171.8127 -55.5828 -177.3949 -55.8133 60.4166 55.7255 -65.8561 177.914 177.3932 55.8115 -60.4183 -66.6078 171.8106 55.5807 0.7966 122.5175 -120.8594 -179.2552 -57.5342 59.0889 -179.5811 57.7681 -56.9274 58.6332 -64.0176 -178.7131 -57.9413 179.4079 64.7124 -179.8679 -57.6814 57.9755 -57.5245 64.662 -179.6811 57.7975 179.984 -64.3591 -89.4812 90.2055 148.4365 -31.8769 32.5831 -147.7303 179.9373 0.2302 0.2485 -179.4586 -179.9391 -0.2253 -0.2503 179.4635 -0.0548 -179.9499 179.6528 -0.2424 0.0585 179.9546 -179.6558 0.2403 -0.1383 -179.9923 179.7568 -0.0973 0.1364 179.9904 -179.7596 0.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 9781 LenP2D= 30943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.06D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00161 0.00276 0.00392 0.00443 0.00502 0.00537 0.00631 0.01063 0.01513 0.01837 0.01968 0.02045 0.02065 0.02085 0.02096 0.02111 0.02111 0.02115 0.02120 0.02122 0.03593 0.03702 0.03867 0.03954 0.04081 0.04239 0.04368 0.04465 0.04710 0.04790 0.04903 0.05048 0.05414 0.05454 0.05559 0.05568 0.05682 0.06254 0.06709 0.07783 0.08097 0.08103 0.08144 0.08260 0.08402 0.08427 0.09024 0.09316 0.09374 0.11826 0.12132 0.12172 0.12812 0.12967 0.14773 0.15600 0.15743 0.15998 0.15998 0.16005 0.16026 0.16044 0.18021 0.20797 0.21580 0.21807 0.21994 0.22019 0.22299 0.23036 0.23406 0.23786 0.25351 0.27275 0.27371 0.27701 0.28039 0.29003 0.29226 0.29373 0.29928 0.30705 0.31231 0.31818 0.32339 0.32649 0.32678 0.32736 0.32752 0.32835 0.32848 0.32870 0.32909 0.32925 0.32954 0.33016 0.33046 0.33088 0.33155 0.33335 0.33680 0.34957 0.35006 0.35047 0.35094 0.35229 0.35592 0.41639 0.41844 0.45143 0.45648 0.45794 0.46072 0.47524 0.48315 0.84016 RFO step: Lambda=-4.65690765D-08. 1 2 3 0.00197446 0.00000255 0.00000000 0.00000132 0.00000006 0.00000006 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 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 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 2.40275 2.80104 2.61552 1.92966 2.93711 2.92632 2.08982 2.92229 2.08822 2.09646 2.92958 2.09350 2.09233 2.92584 2.09687 2.09152 2.92621 2.09173 2.10043 2.09735 2.09229 2.89838 2.92402 2.09481 2.09545 2.93538 2.09275 2.08845 2.87587 2.09473 2.09427 2.68166 2.68171 2.67044 2.07378 2.67105 2.07423 2.67278 2.07133 2.67245 2.07155 2.07089 2.13584 2.07041 2.07690 1.94856 1.91995 1.84619 1.93560 1.88905 1.92220 1.96020 1.89945 1.88376 1.94074 1.90873 1.86782 1.96538 1.88097 1.91692 1.89547 1.93524 1.86624 1.94333 1.90935 1.91722 1.90967 1.92349 1.85882 1.94204 1.91272 1.92810 1.92642 1.90400 1.84836 1.94241 1.90482 1.92684 1.90096 1.92270 1.86418 2.13099 2.13138 2.02082 1.95066 1.94427 1.87571 1.92585 1.89637 1.86776 1.95665 1.91841 1.89353 1.90996 1.92179 1.86102 1.96064 1.90124 1.89301 1.91984 1.92128 1.86512 2.10735 2.11010 2.06518 2.11124 2.08217 2.08977 2.11125 2.08274 2.08919 2.09673 2.09236 2.09409 2.09653 2.09285 2.09381 2.08545 2.09903 2.09871 1.46966 -2.65684 -0.58135 -1.66324 0.49345 2.56894 0.00270 -3.14023 3.13557 -0.00736 1.21829 -0.93831 -2.95955 -0.92953 -3.08612 1.17582 -3.03989 1.08670 -0.93454 -1.23860 2.95441 0.92733 0.92564 -1.16454 3.09157 3.01630 0.92612 -1.10096 0.95714 -1.15581 3.09286 3.09049 0.97754 -1.05698 -1.13374 3.03650 1.00198 -0.94802 -3.08348 1.16960 1.13374 -1.00172 -3.03182 -3.10380 1.04392 -0.98617 -0.96650 1.13199 -3.10729 1.14627 -3.03843 -0.99453 -3.09860 -1.00010 1.04380 0.95905 -1.14172 3.10222 3.08658 0.98581 -1.05343 -1.17259 3.00983 0.97059 0.86671 3.03007 -1.21241 -2.27354 -0.11018 1.93053 -3.01360 1.14121 -0.88754 1.09590 -1.03246 -3.06121 -0.94675 -3.07512 1.17931 -3.12545 -0.99390 1.03009 -0.99226 1.13929 -3.11991 1.04792 -3.10372 -1.07973 -1.53565 1.56925 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0.00168 0.00165 0.00164 0.00164 0.00163 0.00007 0.00003 0.00008 0.00004 -0.00006 -0.00008 -0.00007 -0.00010 -0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00000 -0.00003 0.00003 0.00007 0.00000 0.00008 0.00001 -0.00013 -0.00007 0.00005 -0.00002 0.00015 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00010 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00007 -0.00005 0.00001 -0.00001 0.00010 -0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00003 0.00004 0.00003 -0.00002 0.00002 0.00007 0.00002 -0.00006 -0.00003 0.00001 -0.00006 0.00000 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00013 -0.00010 0.00002 -0.00005 -0.00002 0.00005 0.00003 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-0.00128 -0.00128 -0.00131 0.00413 0.00422 0.00407 0.00415 0.00410 0.00418 0.00018 0.00011 0.00010 0.00003 -0.00012 -0.00019 -0.00005 -0.00011 -0.00006 -0.00006 0.00001 0.00001 -0.00004 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00008 0.00004 0.00009 0.00004 2.40262 2.80097 2.61557 1.92964 2.93726 2.92629 2.08983 2.92230 2.08823 2.09643 2.92958 2.09349 2.09234 2.92581 2.09686 2.09153 2.92625 2.09173 2.10044 2.09734 2.09228 2.89848 2.92398 2.09482 2.09544 2.93535 2.09274 2.08844 2.87590 2.09470 2.09430 2.68167 2.68169 2.67042 2.07379 2.67108 2.07423 2.67279 2.07133 2.67242 2.07154 2.07089 2.13582 2.07048 2.07686 1.94857 1.91994 1.84629 1.93550 1.88907 1.92220 1.96019 1.89947 1.88372 1.94071 1.90877 1.86785 1.96536 1.88098 1.91699 1.89549 1.93518 1.86621 1.94334 1.90929 1.91722 1.90971 1.92351 1.85881 1.94205 1.91270 1.92812 1.92642 1.90395 1.84840 1.94237 1.90483 1.92686 1.90096 1.92268 1.86422 2.13096 2.13151 2.02071 1.95068 1.94422 1.87569 1.92589 1.89639 1.86773 1.95662 1.91849 1.89359 1.90993 1.92178 1.86096 1.96071 1.90129 1.89292 1.91977 1.92131 1.86511 2.10729 2.11015 2.06518 2.11122 2.08220 2.08976 2.11126 2.08271 2.08920 2.09675 2.09237 2.09407 2.09650 2.09285 2.09384 2.08546 2.09900 2.09873 1.46960 -2.65702 -0.58148 -1.66396 0.49261 2.56814 0.00244 -3.14057 3.13597 -0.00704 1.21811 -0.93846 -2.95972 -0.92963 -3.08619 1.17573 -3.03993 1.08669 -0.93457 -1.23840 2.95458 0.92749 0.92577 -1.16443 3.09166 3.01638 0.92618 -1.10091 0.95720 -1.15576 3.09295 3.09054 0.97758 -1.05689 -1.13364 3.03658 1.00211 -0.94817 -3.08363 1.16941 1.13361 -1.00185 -3.03200 -3.10398 1.04374 -0.98640 -0.96649 1.13198 -3.10724 1.14623 -3.03849 -0.99452 -3.09861 -1.00014 1.04383 0.95908 -1.14167 3.10223 3.08660 0.98585 -1.05344 -1.17255 3.00988 0.97060 0.86647 3.02987 -1.21267 -2.27370 -0.11030 1.93034 -3.01466 1.14015 -0.88860 1.09486 -1.03351 -3.06226 -0.94782 -3.07618 1.17825 -3.12669 -0.99514 1.02882 -0.99344 1.13811 -3.12112 1.04664 -3.10500 -1.08104 -1.53151 1.57346 2.63065 -0.54756 0.57993 -2.59828 3.10516 -0.03856 -0.00074 3.13873 -3.10453 0.04203 0.00132 -3.13532 -0.00045 3.13857 -3.13991 -0.00089 -0.00070 -3.13831 3.13592 -0.00169 0.00108 3.13966 -3.13794 0.00063 -0.00052 -3.13909 3.13709 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000010 0.009221 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.424898e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 9 3 9 30 4 5 19 6 20 21 7 22 23 8 24 25 8 26 27 28 29 10 11 31 32 12 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.2715 1.4822 1.3841 1.0211 1.5543 1.5485 1.1059 1.5464 1.105 1.1094 1.5503 1.1078 1.1072 1.5483 1.1096 1.1068 1.5485 1.1069 1.1115 1.1099 1.1072 1.5338 1.5473 1.1085 1.1089 1.5533 1.1074 1.1052 1.5218 1.1085 1.1082 1.4191 1.4191 1.4131 1.0974 1.4135 1.0976 1.4144 1.0961 1.4142 1.0962 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 2 2 2 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 2 9 9 9 11 11 31 10 10 10 12 12 33 11 11 11 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 30 30 4 5 19 5 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 2 10 10 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 122.3746 118.6257 118.9979 111.6445 110.0052 105.7788 110.9015 108.2347 110.1339 112.3111 108.8307 107.9316 111.1961 109.3621 107.0182 112.6082 107.7715 109.8312 108.6024 110.8811 106.9275 111.3445 109.398 109.8485 109.4158 110.2077 106.5027 111.2708 109.5908 110.4717 110.3756 109.0914 105.9031 111.292 109.138 110.4 108.9169 110.1627 106.8096 122.0968 122.1188 115.7843 111.7648 111.3984 107.4702 110.3428 108.6537 107.0147 112.1075 109.9169 108.4915 109.4326 110.1107 106.6286 112.3363 108.933 108.4616 109.9987 110.0813 106.8633 120.7422 120.8996 118.3259 120.9652 119.2994 119.7353 120.9654 119.3324 119.7016 120.1339 119.8832 119.9827 120.1221 119.9112 119.9663 119.4873 120.2654 120.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 30 30 30 3 3 30 30 2 2 2 5 5 5 19 19 19 2 2 2 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 1 2 2 2 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 5 19 4 5 19 1 10 1 10 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 84.205 -152.2255 -33.3088 -95.2968 28.2726 147.1894 0.155 -179.9219 179.6551 -0.4218 69.8026 -53.761 -169.5699 -53.2582 -176.8218 67.3693 -174.1728 62.2635 -53.5454 -70.9667 169.2751 53.132 53.0351 -66.7231 177.1337 172.8212 53.063 -63.0802 54.8402 -66.2228 177.2077 177.0719 56.0088 -60.5606 -64.9582 173.9788 57.4093 -54.3175 -176.6706 67.0134 64.9585 -57.3946 -173.7106 -177.8345 59.8125 -56.5035 -55.3764 64.8585 -178.0348 65.6762 -174.089 -56.9822 -177.5365 -57.3016 59.8051 54.9494 -65.4159 177.7442 176.8479 56.4826 -60.3572 -67.1844 172.4503 55.6104 49.6586 173.61 -69.466 -130.2645 -6.3131 110.611 -172.6668 65.3868 -50.8522 62.7907 -59.1557 -175.3947 -54.2451 -176.1915 67.5695 -179.0751 -56.9462 59.0198 -56.8524 65.2765 -178.7576 60.0412 -177.8299 -61.8639 -87.9861 89.9113 150.4919 -31.6107 32.9927 -149.1099 177.9023 -2.2155 -0.0482 179.8341 -177.869 2.4188 0.078 -179.6341 -0.0223 179.8305 -179.9041 -0.0512 -0.0374 -179.8087 179.6736 -0.0977 0.064 179.8881 -179.7887 0.0354 -0.0344 -179.8587 179.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,8,16,17,6,7,11,14,15,12,4,5,10,13,3,9,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,16.3,18.1/rA:41O1NCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276848 0.000000 2.807669 1.488852 0.000000 3.890212 2.487298 1.543308 0.000000 3.890791 2.487287 1.543302 2.552202 0.000000 5.060438 3.132956 2.566164 1.533087 2.969204 0.000000 5.060899 3.132974 2.566173 2.969212 1.533087 2.533436 0.000000 5.724924 3.730175 2.987320 2.534774 2.534778 1.534370 1.534370 0.000000 1.220243 1.397024 2.518354 3.566661 3.566924 4.437471 4.437706 5.114808 0.000000 2.428874 2.455077 3.861013 4.758591 4.759275 5.336773 5.337409 6.042058 1.518586 0.000000 2.783399 3.779729 5.026722 5.972300 5.965016 6.735932 6.729550 7.477204 2.508405 1.533337 0.000000 4.308594 4.987370 6.356202 7.223834 7.221720 7.798368 7.796455 8.542909 3.876886 2.535348 1.534965 0.000000 5.144094 6.253525 7.525651 8.428179 8.419849 9.137927 9.130330 9.905196 5.007324 3.864248 2.498943 1.505340 0.000000 5.748163 6.984339 8.197604 8.930494 9.260111 9.702290 10.004340 10.629182 5.721786 4.683227 3.327344 2.522428 1.403443 0.000000 5.771566 6.987104 8.204801 9.274534 8.923985 10.009212 9.687740 10.623239 5.732694 4.686450 3.334070 2.522531 1.403404 2.425155 0.000000 6.810700 8.246669 9.395829 10.162178 10.447460 11.009719 11.271683 11.929800 6.933749 5.987162 4.549757 3.806489 2.426843 1.397295 2.796359 0.000000 6.830462 8.249050 9.402140 10.465127 10.151506 11.280519 10.992382 11.924563 6.942775 5.989717 4.554703 3.806581 2.426834 2.796344 1.397333 2.419266 0.000000 7.297119 8.815154 9.947661 10.873331 10.857502 11.741143 11.726620 12.530777 7.474335 6.547361 5.057392 4.311070 2.805730 2.424207 2.424218 1.398517 1.398483 0.000000 2.318736 2.119427 1.128169 2.184048 2.184049 3.518326 3.518335 3.960083 2.558096 4.063824 4.941577 6.397159 7.396622 8.003527 8.018977 9.102932 9.116535 9.615734 0.000000 3.729188 2.666743 2.181907 1.106968 3.505592 2.176690 3.964907 3.493314 3.447835 4.527196 5.627538 6.842052 7.991542 8.340887 8.954070 9.561487 10.099611 10.378228 2.556040 0.000000 4.462823 3.420409 2.164693 1.107770 2.871645 2.171953 3.418320 2.840733 4.386471 5.700811 6.811877 8.141278 9.270601 9.734324 10.078815 10.909898 11.217656 11.603734 2.416062 1.766372 0.000000 4.463357 3.420402 2.164693 2.871661 1.107773 3.418344 2.171952 2.840761 4.386696 5.701422 6.804989 8.139251 9.262432 10.060721 9.731791 11.196493 10.902659 11.587739 2.416059 3.878466 2.750264 0.000000 3.730211 2.666720 2.181901 3.505595 1.106974 3.964894 2.176693 3.493320 3.448290 4.528407 5.614392 6.838251 7.976605 8.930539 8.327031 10.070178 9.540420 10.350033 2.556047 4.335002 3.878460 1.766373 0.000000 4.995556 2.896834 2.891994 2.176531 3.406620 1.106098 2.835634 2.176332 4.157468 4.768881 6.228156 7.132175 8.530940 9.105055 9.447270 10.452865 10.751592 11.211041 3.925824 2.480019 3.085972 4.113889 4.220854 0.000000 5.911103 4.122671 3.514126 2.171176 3.969785 1.106862 3.491290 2.175451 5.349300 6.219237 7.581131 8.614421 9.937783 10.397148 10.884876 11.701065 12.135510 12.513375 4.332443 2.520539 2.467147 4.241378 5.011362 1.764598 0.000000 5.911768 4.122692 3.514125 3.969780 2.171172 3.491290 1.106862 2.175452 5.349629 6.220171 7.571443 8.611468 9.925851 10.875146 10.376125 12.119644 11.675091 12.490090 4.332438 5.011362 4.241329 2.467120 2.520548 3.841815 4.327705 0.000000 4.996088 2.896892 2.892036 3.406667 2.176535 2.835653 1.106097 2.176333 4.157771 4.769670 6.220858 7.129984 8.522327 9.445907 9.084366 10.745369 10.429797 11.194916 3.925864 4.220917 4.113901 3.085972 2.480009 2.690980 3.841822 1.764593 0.000000 6.199052 4.446279 3.391530 2.828055 2.828070 2.173848 2.173847 1.107285 5.773247 6.858460 8.225532 9.387822 10.696312 11.391842 11.389434 12.656140 12.654025 13.245786 4.153917 3.839658 2.685664 2.685707 3.839683 3.087905 2.482875 2.482863 3.087903 0.000000 6.646984 4.519966 3.998851 3.492297 3.492300 2.176689 2.176689 1.105747 5.916425 6.663058 8.155063 9.092059 10.511180 11.255168 11.244096 12.590307 12.580478 13.206321 5.022075 4.330108 3.841498 3.841524 4.330110 2.486906 2.516451 2.516462 2.486893 1.767436 0.000000 3.191100 1.012034 2.139418 2.790083 2.789673 2.912207 2.911849 3.458477 2.116994 2.622111 4.119511 5.089077 6.478544 7.250863 7.245249 8.573890 8.569197 9.165575 3.017952 3.011245 3.833398 3.833082 3.010590 2.375886 3.910396 3.909945 2.375456 4.361975 4.041427 0.000000 3.152279 2.727186 4.152887 5.170590 4.717963 5.532544 5.115317 6.001557 2.166005 1.108520 2.177545 2.773845 4.166358 5.203386 4.771649 6.485503 6.145410 6.889155 4.511827 5.135538 6.141764 5.735684 4.332586 4.903212 6.492364 5.878936 4.395786 6.883664 6.517993 2.629781 0.000000 3.142755 2.736494 4.158848 4.721568 5.183061 5.125708 5.550722 6.016819 2.164530 1.108655 2.177822 2.768596 4.164416 4.771454 5.201594 6.146160 6.484992 6.889670 4.511620 4.330339 5.737270 6.151575 5.149328 4.408946 5.886851 6.512023 4.925335 6.896479 6.536021 2.647942 1.772499 0.000000 2.708700 4.049872 5.140536 6.288720 5.909017 7.149956 6.820907 7.730133 2.738176 2.176764 1.109834 2.185036 2.738030 3.727240 3.114030 4.736299 4.271761 4.965071 4.910424 6.078007 7.034863 6.670700 5.392152 6.756981 8.063742 7.561149 6.385473 8.405674 8.469560 4.519333 2.541941 3.096903 0.000000 2.687895 4.052052 5.139370 5.922693 6.278483 6.839304 7.147418 7.738663 2.731351 2.176732 1.109991 2.185264 2.740384 3.105979 3.738841 4.267114 4.746570 4.968514 4.902234 5.415096 6.681050 7.022410 6.057773 6.408563 7.585504 8.056146 6.756302 8.411797 8.481244 4.528183 3.096624 2.546799 1.758071 0.000000 4.763779 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85928 0.96904 0.83741 1.30853 1.03532 1.07505 0.43947 0.36652 0.20973 1.15918 0.83111 0.82172 0.73131 0.95530 1.17265 0.97893 0.11423 0.49483 0.15670 1.17436 0.81415 0.72666 0.60080 0.81379 0.88304 0.88612 0.02773 0.02072 0.12095 1.17428 0.81421 0.72346 0.62864 0.89808 0.88616 0.88214 0.13697 0.15264 0.11459 1.17428 0.81421 0.72344 0.62866 0.90073 0.88174 0.88395 0.14358 0.13075 0.12970 1.17428 0.81426 0.72315 0.61328 0.89136 0.89072 0.88371 0.16176 0.13057 0.14046 1.17428 0.81426 0.72314 0.61335 0.88920 0.89334 0.88325 0.15512 0.14456 0.13327 1.17428 0.81428 0.72336 0.61485 0.88602 0.86114 0.91716 0.14582 0.05495 0.18750 1.17451 0.81409 0.79036 0.22963 0.87779 0.73942 0.88403 0.04392 0.15479 0.05674 1.17423 0.81414 0.72198 0.65778 0.87920 0.91904 0.89325 0.11037 0.21912 0.17467 1.17429 0.81422 0.72614 0.61061 0.83896 0.93371 0.88747 0.03555 0.25472 0.09897 1.17423 0.81415 0.72029 0.69333 0.87391 0.92570 0.88791 0.07273 0.24458 0.15325 1.17439 0.81391 0.75872 0.37344 0.88506 0.91919 0.78677 -0.09805 -0.23725 0.10606 1.17436 0.81402 0.75230 0.53332 0.90016 0.92642 0.80459 0.12003 0.16001 0.23823 1.17436 0.81402 0.75230 0.53347 0.89946 0.92978 0.80184 0.11431 0.19341 0.21184 1.17439 0.81412 0.75593 0.50701 0.89756 0.93444 0.78856 0.05628 0.11644 0.18774 1.17439 0.81412 0.75596 0.50676 0.89825 0.93054 0.79174 0.06320 0.08034 0.21681 1.17438 0.81415 0.75450 0.51964 0.91126 0.91261 0.79962 0.16335 -0.02006 0.21951 0.50263 0.24108 0.51338 0.26828 0.51344 0.28704 0.51343 0.28707 0.51337 0.26827 0.51673 0.29401 0.51511 0.27436 0.51510 0.27432 0.51673 0.29402 0.51415 0.28700 0.51627 0.28154 0.50291 0.20687 0.50986 0.26108 0.50972 0.26062 0.51040 0.25283 0.51020 0.25185 0.51366 0.28617 0.51358 0.28610 0.52060 0.24174 0.52063 0.24177 0.52011 0.25409 0.52012 0.25414 0.52005 0.24982 -2.4565 0.7089 2.9764 3.9238 -97.5093 -104.0579 -113.9515 -1.1220 -4.7335 -2.0536 7.6636 1.1150 -8.7786 -1.1220 -4.7335 -2.0536 5.1163 -3.7260 -2.7846 33.1785 -7.3234 -44.4597 -2.7433 1.7861 -3.5904 -6.4144 -11406.9788 -665.8905 -546.6818 81.2974 -160.9724 117.9925 6.5711 62.4219 13.2696 -1990.1803 -2122.7419 -207.1465 -22.6725 16.7707 45.1286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,8,16,17,6,7,11,14,15,12,4,5,10,13,3,9,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,16.3,18.1/rA:41O1NCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324325 0.000000 2.858695 1.482248 0.000000 3.441137 2.512418 1.554251 0.000000 4.278498 2.483046 1.548541 2.555583 0.000000 4.593221 3.132003 2.575264 1.546408 2.986609 0.000000 5.257727 3.117517 2.578191 2.990308 1.550268 2.556590 0.000000 5.590075 3.724682 3.008150 2.555678 2.557901 1.548288 1.548481 0.000000 1.271480 1.384073 2.511916 3.306602 3.751444 4.125822 4.499050 4.987530 0.000000 2.458202 2.472825 3.876299 4.630600 4.894172 5.132684 5.381130 5.953679 1.533756 0.000000 2.994852 3.643471 4.918848 5.855844 5.878579 6.550593 6.580429 7.308829 2.550800 1.547324 0.000000 4.437015 4.945365 6.322127 7.178667 7.214438 7.690171 7.733196 8.452673 3.931893 2.572190 1.553334 0.000000 5.395326 6.160695 7.447222 8.407673 8.300121 9.050826 8.960588 9.775026 5.102744 3.929119 2.554535 1.521846 0.000000 5.808277 7.006445 8.205874 9.050566 9.211318 9.807998 9.965985 10.671341 5.793744 4.763865 3.388300 2.556884 1.419071 0.000000 6.277035 6.757912 8.013970 9.143309 8.650537 9.762759 9.312330 10.301814 5.882370 4.766925 3.407728 2.558901 1.419101 2.436936 0.000000 6.954135 8.218703 9.355500 10.270939 10.308623 11.100373 11.144641 11.920610 7.024302 6.079865 4.623822 3.859686 2.464607 1.413137 2.819748 0.000000 7.351117 8.007353 9.187151 10.352959 9.809378 11.060390 10.562647 11.590165 7.097792 6.082416 4.638206 3.861330 2.464914 2.819929 1.413458 2.443265 0.000000 7.654504 8.669008 9.805902 10.873912 10.585473 11.679657 11.420961 12.347329 7.604559 6.647799 5.143454 4.374679 2.853331 2.450349 2.450328 1.414375 1.414199 0.000000 2.505834 2.076419 1.105885 2.171257 2.190869 3.510949 3.528645 3.982089 2.605881 4.091241 4.848834 6.355884 7.318300 7.958437 7.881916 9.016429 8.948658 9.473875 0.000000 2.922241 2.707109 2.178427 1.105040 3.503765 2.201862 3.992106 3.522252 3.032953 4.320984 5.515353 6.799743 8.021889 8.526307 8.897900 9.763902 10.090857 10.488633 2.503699 0.000000 4.115653 3.440727 2.169841 1.109398 2.832987 2.181674 3.399884 2.834889 4.200934 5.616557 6.736007 8.125587 9.282400 9.871872 9.992534 11.038560 11.146819 11.634665 2.434290 1.780303 0.000000 4.863689 3.416192 2.161596 2.823095 1.107832 3.386708 2.174015 2.824947 4.571996 5.843588 6.758238 8.159779 9.184051 10.028009 9.529602 11.078799 10.628473 11.359588 2.452620 3.821809 2.648652 0.000000 4.435781 2.682344 2.187975 3.515346 1.107214 3.995002 2.202921 3.524085 3.832419 4.809698 5.578001 6.884570 7.850334 8.834045 8.038768 9.851202 9.142818 9.995293 2.548704 4.340919 3.837417 1.779745 0.000000 4.428388 2.859083 2.867824 2.182298 3.404227 1.109614 2.842636 2.184179 3.749672 4.474447 5.975442 6.965296 8.391299 9.188275 9.128620 10.522574 10.470522 11.111029 3.872651 2.511579 3.095266 4.073927 4.237285 0.000000 5.281696 4.124823 3.528870 2.186001 3.990640 1.106785 3.516997 2.192264 4.961869 5.950281 7.387030 8.487115 9.868990 10.544463 10.665119 11.857276 11.965063 12.518956 4.336240 2.545854 2.499914 4.211619 5.041428 1.775930 0.000000 6.245743 4.104195 3.527236 3.990032 2.186159 3.518172 1.106897 2.194666 5.485096 6.313663 7.431014 8.554017 9.727073 10.792939 9.953976 11.926068 11.170509 12.103241 4.353343 5.035912 4.218491 2.486893 2.537097 3.854990 4.360634 0.000000 5.172651 2.870247 2.896206 3.428835 2.200924 2.851511 1.111499 2.181538 4.202513 4.794529 6.034388 7.036792 8.311575 9.388500 8.642272 10.595476 9.938604 10.848442 3.915417 4.254764 4.103550 3.100857 2.532078 2.688289 3.856344 1.770563 0.000000 6.092990 4.438475 3.406226 2.831320 2.834022 2.180765 2.178059 1.109869 5.669964 6.790659 8.079256 9.313747 10.584579 11.432994 11.103789 12.646845 12.349266 13.075537 4.184675 3.846612 2.658863 2.649227 3.845161 3.095244 2.503223 2.497376 3.090851 0.000000 6.464837 4.509651 4.017957 3.517751 3.518602 2.195029 2.192163 1.107193 5.755258 6.536545 7.955435 8.970573 10.348805 11.295035 10.862272 12.577866 12.189812 12.994147 5.039086 4.369514 3.844097 3.833603 4.368427 2.508539 2.537294 2.540020 2.492221 1.780007 0.000000 3.226198 1.021132 2.165647 3.099225 2.622886 3.254056 2.813956 3.596244 2.080543 2.592596 3.843162 4.937849 6.221936 7.216907 6.711842 8.448570 8.020382 8.808672 2.949933 3.433102 4.065603 3.698034 2.696842 2.768792 4.296971 3.730457 2.231908 4.470720 4.191537 0.000000 3.356809 2.552322 4.033310 4.862520 4.753915 5.090314 4.996306 5.698217 2.195879 1.108527 2.194450 2.849600 4.250527 5.307942 4.860153 6.598388 6.243104 7.001418 4.462636 4.757699 5.894018 5.800252 4.588362 4.329802 5.977805 5.842867 4.234268 6.627236 6.152431 2.221406 0.000000 2.818600 3.113598 4.439477 4.858931 5.588324 5.240915 5.932474 6.260751 2.145492 1.108863 2.172869 2.755182 4.186098 4.827652 5.234242 6.217332 6.539093 6.961889 4.712913 4.356418 5.879608 6.516346 5.668017 4.479514 5.900843 6.929089 5.329069 7.126303 6.760499 3.243045 1.782634 0.000000 3.323042 3.683617 4.856461 6.026320 5.598143 6.774801 6.406339 7.332627 2.845026 2.188172 1.107435 2.187209 2.777623 3.767061 3.178804 4.790749 4.342189 5.033289 4.710314 5.857025 6.833532 6.447202 5.107575 6.294577 7.704401 7.144732 5.901078 8.053184 8.021621 3.838338 2.527954 3.092864 0.000000 2.646411 3.997104 5.079992 5.909559 6.210705 6.796320 7.068871 7.684204 2.706719 2.168023 1.105163 2.194252 2.812130 3.184050 3.833335 4.362851 4.858246 5.081708 4.812239 5.425259 6.696038 6.975464 5.989917 6.325348 7.553985 7.966783 6.657309 8.362677 8.416075 4.437541 3.092510 2.536886 1.774337 0.000000 5.002494 5.005320 6.448846 7.348636 7.159047 7.672880 7.501113 8.295995 4.243300 2.782346 2.181496 1.108482 2.167627 3.417828 2.706051 4.600892 4.098940 4.877017 6.635825 7.094660 8.344086 8.172024 6.778143 6.874560 8.512301 8.248904 6.691803 9.222056 8.710544 4.770353 2.606811 3.043301 2.545395 3.099814 0.000000 4.588012 5.263394 6.638518 7.278788 7.667930 7.726456 8.103558 8.642003 4.169169 2.791406 2.175156 1.108238 2.168498 2.710447 3.415301 4.101329 4.599255 4.877201 6.719809 6.767485 8.254017 8.612562 7.481276 6.941925 8.412654 8.998466 7.399980 9.524170 9.113323 5.293372 3.189825 2.513737 3.091290 2.524090 1.780351 0.000000 5.493855 6.899699 8.066477 8.743951 9.209021 9.508524 9.947185 10.503073 5.601463 4.633677 3.450642 2.756814 2.177665 1.097395 3.432388 2.177057 3.917318 3.442529 7.822443 8.107585 9.560841 10.006243 8.958858 8.887881 10.155353 10.847151 9.401753 11.253310 11.126651 7.189266 5.321409 4.480450 4.087710 3.037237 3.743535 2.508174 0.000000 6.348524 6.445292 7.717679 8.916418 8.185738 9.427137 8.748621 9.825940 5.765882 4.640981 3.486589 2.760872 2.178249 3.432827 1.097637 3.917367 2.177181 3.442498 7.685980 8.792235 9.784001 9.100088 7.510015 8.779328 10.379154 9.311145 8.028502 10.652153 10.332396 6.259389 4.496692 5.231980 3.073896 4.166304 2.500152 3.739346 4.340802 0.000000 7.489746 8.961039 10.041604 10.873551 11.079038 11.759397 11.958945 12.661320 7.701983 6.837317 5.425935 4.733248 3.453912 2.177581 3.915831 1.096099 3.438100 2.179765 9.644129 10.288004 11.603283 11.807267 10.673362 11.206513 12.459401 12.777023 11.450336 13.357234 13.343480 9.266028 7.451727 6.875065 5.676491 4.998745 5.550596 4.803461 2.503553 5.013450 0.000000 8.136833 8.614500 9.761827 11.011645 10.241674 11.692717 10.979785 12.103818 7.821464 6.841781 5.448189 4.735863 3.454494 3.916130 2.178267 3.438125 1.096216 2.179526 9.531874 10.835270 11.786591 11.047077 9.486764 11.119916 12.641889 11.498830 10.350220 12.852990 12.687167 8.562936 6.886047 7.387348 4.994080 5.754929 4.800257 5.548083 5.013519 2.503956 4.346257 0.000000 8.617271 9.683979 10.776458 11.868135 11.531574 12.715687 12.411410 13.366287 8.624332 7.718236 6.200259 5.470507 3.949195 3.444520 3.444454 2.182604 2.182249 1.095865 10.392591 11.484506 12.594202 12.270225 10.906668 12.172334 13.559284 13.067431 11.861608 14.069650 14.032361 9.841953 8.077123 8.042649 6.036291 6.086102 5.953284 5.953380 4.348478 4.348273 2.514462 2.513770 0.000000 1.2766355 0.1160710 0.1129227 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 9825 LenP2D= 31046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.14D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.054746880003 -752.089462614108 -0.034715734105 -752.352354535791 -0.262891921683 -751.371681891933 0.980672643858 -752.367755775384 -0.996073883451 -752.475428403007 -0.107672627623 -752.476726832767 -0.001298429760 -752.476925104534 -0.000198271767 -752.476936724970 -0.000011620436 -752.477337802435 -0.000401077465 -752.477336919509 0.000000882926 -752.477338699017 -0.000001779508 -752.477338810845 -0.000000111827 -752.477338901480 -0.000000090635 -752.477338904799 -0.000000003319 -752.477338904963 -0.000000000165 -752.477338904937 0.000000000026 -752.477338905 17 7.490840799366e+02 -4.199111201772e+03 1.472880985992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.66449540e-01 2.78916800e-01 1.17101207e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019093856 -0.014664931 -0.064525798 -0.003429975 -0.002789650 -0.013703271 0.008732022 -0.002124560 -0.008278444 0.000673369 -0.007524919 -0.005064042 0.001001739 0.004617014 -0.007701847 -0.004319964 -0.005358387 0.002691859 -0.004251794 0.006335039 0.000341409 -0.005633339 0.001375600 0.005555168 -0.029466575 0.013357916 0.057781218 0.005087908 0.000453276 0.002758457 -0.002578687 -0.000815571 -0.003408524 -0.000611447 0.001151476 0.005723179 -0.006433245 0.002162567 0.010016254 -0.001124483 -0.002939687 0.000276927 -0.000977777 0.002898513 -0.000914238 0.004402155 -0.010117768 -0.001076568 0.004839043 0.008734475 -0.004807793 0.008930236 -0.000963814 -0.004024496 -0.000225107 0.003373575 0.015352296 0.001414365 0.001028042 -0.000933763 -0.002061017 0.001327458 -0.000257385 -0.002166400 -0.001146802 0.000250917 0.001435566 -0.001419857 -0.000394032 0.001768983 0.001209967 0.002332890 0.000244684 -0.000598077 0.000392393 0.000316658 0.000706822 0.000108712 0.001674614 -0.000325024 0.002598175 0.000121950 -0.000448519 -0.002161173 -0.000777389 0.000295442 0.001300987 0.003133129 0.001835589 0.008508053 -0.000632801 0.000481330 -0.000291205 -0.000496612 -0.000539268 -0.000113756 -0.000174859 -0.000722805 0.002878504 -0.000147885 0.001941533 0.002410104 -0.000814479 0.001060076 -0.002096355 -0.000898138 -0.001759668 -0.001560257 -0.003247688 -0.004334811 0.003124040 -0.003067688 0.005303986 0.001255429 0.002573630 -0.004564404 -0.000221551 0.002747563 0.004047245 -0.001896015 0.005345879 -0.000538417 -0.002226458 0.064525798 0.009458392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.487171814983 -752.487212629513 -0.000040814530 -752.487212383398 0.000000246115 -752.487212754768 -0.000000371370 -752.487212797281 -0.000000042513 -752.487212799360 -0.000000002079 -752.487212799445 -0.000000000085 -752.487212799442 0.000000000003 -752.487212799 8 7.484499532248e+02 -4.187566729101e+03 1.467428018001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 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 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 -18.720100 -14.018848 -9.990111 -9.933832 -9.909264 -9.904732 -9.901339 -9.900817 -9.900566 -9.899862 -9.899682 -9.898990 -9.898035 -9.897264 -9.894164 -9.893269 -9.891309 -9.887951 -0.933183 -0.837648 -0.772167 -0.747519 -0.722812 -0.685683 -0.671982 -0.667565 -0.665835 -0.621100 -0.564331 -0.552227 -0.543407 -0.539788 -0.525270 -0.512965 -0.495613 -0.455677 -0.439854 -0.426322 -0.425566 -0.409320 -0.401114 -0.399331 -0.392574 -0.388899 -0.374229 -0.367048 -0.357799 -0.346977 -0.342067 -0.337437 -0.334793 -0.331535 -0.322738 -0.320519 -0.309201 -0.301196 -0.300132 -0.293949 -0.284694 -0.281927 -0.279321 -0.266355 -0.262704 -0.219827 -0.211908 -0.207843 -0.191036 -0.032196 -0.031701 -0.011677 0.045618 0.087494 0.091579 0.094417 0.099248 0.100743 0.102883 0.108947 0.116648 0.119240 0.127313 0.132712 0.135554 0.141126 0.143466 0.145394 0.152905 0.154811 0.164053 0.169709 0.175577 0.177798 0.179882 0.182181 0.187662 0.196917 0.200790 0.202464 0.206689 0.210619 0.214774 0.219842 0.227608 0.231694 0.234127 0.237639 0.246036 0.252202 0.268739 0.273401 0.274690 0.284513 0.295570 0.296612 0.299764 0.301868 0.310774 0.320374 0.323988 0.329101 0.332841 0.344035 0.350720 0.353083 0.365312 0.369222 0.372945 0.377702 0.378849 0.393521 0.395921 0.407312 0.408370 0.414801 0.419719 0.433154 0.437659 0.440988 0.444765 0.461731 0.467297 0.474165 0.476748 0.484724 0.491833 0.502781 0.511239 0.517650 0.529072 0.552108 0.567463 0.585770 0.605294 0.617191 0.620854 0.640292 0.647962 0.663686 0.671384 0.676122 0.720641 0.744602 0.753972 0.761029 0.781654 0.801112 0.831167 0.855371 0.866438 0.878005 0.913155 0.917793 0.924723 0.928502 0.946301 0.956301 0.981486 0.990217 1.002187 1.010459 1.034431 1.040262 1.052306 1.060858 1.075256 1.101311 1.106783 1.112414 1.115955 1.131064 1.151164 1.157356 1.167310 1.174082 1.204687 1.215328 1.224193 1.230857 1.251288 1.305432 1.333263 1.347997 1.366363 1.422276 1.439137 1.505011 1.517086 1.730330 22.322946 22.454017 22.469188 22.537802 22.558907 22.587963 22.592443 22.602936 22.646674 22.658318 22.666559 22.672541 22.679276 22.680304 22.684501 22.782847 31.508520 41.582569 29.117701 22.045261 15.957698 15.959737 15.955734 15.956190 15.956016 15.955929 15.958595 15.956360 15.957414 15.955054 15.955014 15.956945 15.958596 15.958129 15.958470 15.957445 2.433793 2.057811 1.471810 1.405282 1.401183 1.515306 1.398702 1.602565 1.514681 1.553815 1.518438 1.373321 1.423221 1.428314 1.513156 1.339893 1.315232 1.018307 1.172134 1.035652 1.061334 1.302076 1.239193 1.127399 1.116102 1.127091 1.181789 1.191433 1.371390 1.433239 1.242063 1.275446 1.160036 1.446203 1.444393 1.351693 1.201471 1.293219 1.180845 1.335773 1.420121 1.194072 1.169602 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85920 0.97143 0.85837 1.26902 1.04189 1.06863 0.45317 0.29556 0.32662 1.15920 0.83109 0.82589 0.72358 0.99491 1.04613 1.06136 0.19210 0.25698 0.31437 1.17437 0.81415 0.73054 0.58760 0.81197 0.89324 0.87902 0.02672 0.01786 0.09648 1.17430 0.81421 0.72354 0.63616 0.88925 0.89201 0.87675 0.13610 0.16686 0.11323 1.17429 0.81421 0.72112 0.65192 0.90395 0.87385 0.88359 0.16987 0.11685 0.14238 1.17430 0.81428 0.72256 0.62456 0.89505 0.87805 0.88190 0.15750 0.10778 0.14530 1.17431 0.81427 0.72277 0.62272 0.88213 0.89371 0.87532 0.14130 0.15863 0.12452 1.17431 0.81428 0.72319 0.62244 0.88090 0.85970 0.91116 0.14677 0.06580 0.17903 1.17457 0.81406 0.78936 0.25364 0.85591 0.80091 0.81528 0.07929 0.07920 0.10458 1.17427 0.81415 0.72333 0.66476 0.87160 0.91783 0.88659 0.10573 0.21239 0.16319 1.17432 0.81424 0.72683 0.61456 0.82843 0.94010 0.88124 0.03376 0.24047 0.12267 1.17426 0.81416 0.72097 0.69590 0.86187 0.92897 0.88297 0.07105 0.24582 0.15282 1.17443 0.81396 0.75752 0.39669 0.87201 0.91420 0.78391 -0.07863 -0.24796 0.10845 1.17440 0.81405 0.75210 0.55172 0.88394 0.92664 0.79969 0.10530 0.17926 0.22075 1.17440 0.81405 0.75162 0.55110 0.88668 0.92295 0.80045 0.13900 0.15823 0.21795 1.17442 0.81415 0.75572 0.51962 0.88441 0.92826 0.78927 0.08816 0.08092 0.19342 1.17442 0.81415 0.75566 0.51824 0.88014 0.93111 0.79075 0.05714 0.10567 0.20001 1.17442 0.81418 0.75453 0.53281 0.89649 0.90770 0.79892 0.16462 -0.02488 0.22499 0.51352 0.22961 0.51301 0.24614 0.51297 0.29252 0.51240 0.28488 0.51356 0.27087 0.51350 0.28859 0.51478 0.28049 0.51457 0.27574 0.51576 0.30618 0.51325 0.29209 0.51526 0.28270 0.49796 0.20851 0.51444 0.28593 0.50792 0.26599 0.51343 0.27084 0.51008 0.23474 0.51357 0.28796 0.51282 0.28455 0.51617 0.25100 0.51665 0.25478 0.51632 0.26066 0.51646 0.26184 0.51611 0.25763 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276401 -0.405612 -0.031945 -0.422393 -0.452031 -0.401272 -0.409674 -0.377580 0.233201 -0.533832 -0.376615 -0.548797 0.505407 -0.407855 -0.416417 -0.228353 -0.227301 -0.243776 0.256869 0.240847 0.194512 0.202712 0.215569 0.197905 0.204727 0.209688 0.178066 0.194665 0.202041 0.293532 0.199631 0.226083 0.215731 0.255181 0.198466 0.202623 0.232830 0.228570 0.223025 0.221705 0.226269 0.00000 -8.12390092e-01 1.16945804e+00 7.49321323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0649 2.9725 1.9046 4.0898 -97.4576 -108.9975 -111.0509 -5.3161 -3.7724 -3.5973 8.3777 -3.1621 -5.2156 -5.3161 -3.7724 -3.5973 10.9087 27.8272 -19.9949 40.2306 4.7102 -54.1111 -0.1559 7.6744 0.5764 -1.8833 -11117.1014 -829.1009 -531.3008 36.2284 -186.0296 62.0667 -5.5923 69.8105 12.6328 -1958.2949 -2062.1980 -231.4231 -15.7906 1.7296 19.7288 0 -752.4872128 7.074E-9 2.231E-5 6.2286036,-2.350963,-3.8776407,-3.9524098,-2.8046848,-2.6745355 C01 [X(C16H23N1O1)] -0.8123901 1.169458 0.7493213 @ -0.000038251 0.000097928 0.000064911 -0.000034179 0.000047161 0.000007792 0.000055293 0.000011043 -0.000012305 -0.000030024 -0.000027416 0.000025052 -0.000000992 -0.000017440 0.000002831 0.000004426 0.000012294 -0.000027498 0.000002819 0.000024875 0.000013164 -0.000015278 0.000006596 0.000005687 0.000031447 -0.000132710 -0.000092760 0.000023641 -0.000000341 0.000024379 -0.000021233 -0.000006506 0.000018438 -0.000015638 0.000001960 -0.000007938 0.000012928 -0.000025818 -0.000007513 -0.000021230 0.000002842 -0.000002023 0.000016349 0.000000333 0.000007956 0.000006421 0.000006641 -0.000005434 0.000003979 0.000005573 0.000004164 -0.000007284 -0.000017682 0.000007412 -0.000011749 0.000021396 -0.000011752 0.000000963 0.000002229 -0.000008960 0.000005156 0.000008746 0.000002639 0.000006493 0.000012613 -0.000002102 0.000001376 0.000015411 0.000001327 -0.000000266 -0.000003767 0.000008677 -0.000000857 0.000002550 0.000003617 0.000003433 -0.000001992 -0.000002966 0.000006508 -0.000007033 -0.000000754 0.000005443 0.000003615 -0.000002328 0.000005201 -0.000000516 0.000000973 0.000002097 -0.000007387 -0.000001533 -0.000003607 0.000003008 0.000005739 -0.000003341 -0.000000278 -0.000009718 -0.000000776 -0.000004713 -0.000004369 0.000013228 0.000005785 -0.000004537 0.000004970 -0.000000488 -0.000008222 -0.000004840 -0.000003331 0.000008906 -0.000001869 -0.000007780 -0.000006259 -0.000003841 -0.000007507 0.000004710 -0.000000225 -0.000004549 -0.000003210 0.000000923 -0.000007414 0.000003407 0.000002385 -0.000007932 0.000000401 222.1772999999999 AuxInfo=1/0/N:18,8,16,17,6,7,11,14,15,12,4,5,10,13,3,9,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,16.3,18.1/rA:41O1NCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000288831 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,8,16,17,6,7,11,14,15,12,4,5,10,13,3,9,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,16.3,18.1/rA:41O1NCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27719.inp" -scrdir="/scratch/" chk=000288831-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 000288831 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000053 0.089859 0.027031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.255514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.2015730872 226 524 226 67 67 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 41 41 41 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 0 222.1772999999999 AuxInfo=1/0/N:18,8,16,17,6,7,11,14,15,12,4,5,10,13,3,9,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,16.3,18.1/rA:41O1NCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324326 0.000000 2.858696 1.482248 0.000000 3.441137 2.512419 1.554251 0.000000 4.278498 2.483046 1.548540 2.555583 0.000000 4.593220 3.132003 2.575265 1.546408 2.986610 0.000000 5.257727 3.117517 2.578190 2.990308 1.550268 2.556591 0.000000 5.590074 3.724682 3.008149 2.555678 2.557901 1.548288 1.548482 0.000000 1.271480 1.384074 2.511916 3.306602 3.751444 4.125822 4.499050 4.987530 0.000000 2.458202 2.472825 3.876299 4.630600 4.894172 5.132684 5.381130 5.953679 1.533757 0.000000 2.994853 3.643471 4.918848 5.855844 5.878579 6.550593 6.580429 7.308829 2.550801 1.547323 0.000000 4.437015 4.945365 6.322127 7.178667 7.214437 7.690171 7.733196 8.452672 3.931893 2.572189 1.553333 0.000000 5.395326 6.160695 7.447222 8.407673 8.300121 9.050826 8.960589 9.775026 5.102745 3.929119 2.554535 1.521845 0.000000 5.808277 7.006444 8.205874 9.050566 9.211317 9.807998 9.965985 10.671341 5.793744 4.763865 3.388300 2.556884 1.419071 0.000000 6.277034 6.757911 8.013970 9.143309 8.650536 9.762758 9.312330 10.301813 5.882370 4.766925 3.407727 2.558900 1.419100 2.436935 0.000000 6.954135 8.218703 9.355500 10.270939 10.308622 11.100373 11.144640 11.920609 7.024301 6.079864 4.623821 3.859685 2.464606 1.413137 2.819747 0.000000 7.351117 8.007353 9.187150 10.352958 9.809377 11.060390 10.562647 11.590164 7.097792 6.082416 4.638206 3.861329 2.464914 2.819929 1.413458 2.443265 0.000000 7.654504 8.669008 9.805902 10.873912 10.585472 11.679657 11.420960 12.347328 7.604559 6.647798 5.143454 4.374678 2.853330 2.450348 2.450328 1.414375 1.414199 0.000000 2.505834 2.076419 1.105885 2.171257 2.190868 3.510949 3.528645 3.982089 2.605881 4.091241 4.848834 6.355884 7.318301 7.958437 7.881916 9.016429 8.948657 9.473875 0.000000 2.922241 2.707109 2.178427 1.105040 3.503764 2.201861 3.992106 3.522251 3.032953 4.320984 5.515353 6.799743 8.021889 8.526307 8.897899 9.763902 10.090856 10.488632 2.503699 0.000000 4.115653 3.440727 2.169841 1.109398 2.832987 2.181674 3.399884 2.834890 4.200934 5.616557 6.736007 8.125587 9.282400 9.871872 9.992533 11.038559 11.146818 11.634665 2.434290 1.780303 0.000000 4.863689 3.416192 2.161596 2.823095 1.107832 3.386709 2.174015 2.824947 4.571996 5.843588 6.758238 8.159779 9.184051 10.028008 9.529601 11.078798 10.628472 11.359588 2.452620 3.821809 2.648651 0.000000 4.435781 2.682344 2.187974 3.515345 1.107214 3.995002 2.202920 3.524085 3.832419 4.809698 5.578001 6.884569 7.850334 8.834045 8.038767 9.851202 9.142818 9.995293 2.548704 4.340918 3.837417 1.779745 0.000000 4.428388 2.859083 2.867824 2.182299 3.404227 1.109613 2.842636 2.184178 3.749672 4.474448 5.975442 6.965297 8.391300 9.188275 9.128620 10.522574 10.470522 11.111029 3.872651 2.511579 3.095266 4.073926 4.237284 0.000000 5.281696 4.124823 3.528870 2.186002 3.990640 1.106785 3.516997 2.192264 4.961869 5.950281 7.387030 8.487115 9.868991 10.544463 10.665119 11.857275 11.965062 12.518956 4.336240 2.545854 2.499914 4.211620 5.041428 1.775929 0.000000 6.245743 4.104195 3.527236 3.990032 2.186160 3.518173 1.106897 2.194666 5.485097 6.313664 7.431015 8.554017 9.727074 10.792939 9.953976 11.926068 11.170509 12.103242 4.353343 5.035912 4.218492 2.486894 2.537097 3.854990 4.360634 0.000000 5.172652 2.870247 2.896206 3.428835 2.200924 2.851511 1.111499 2.181537 4.202513 4.794530 6.034389 7.036793 8.311576 9.388500 8.642272 10.595476 9.938604 10.848443 3.915417 4.254764 4.103550 3.100857 2.532078 2.688289 3.856344 1.770562 0.000000 6.092989 4.438475 3.406226 2.831320 2.834022 2.180766 2.178059 1.109870 5.669964 6.790659 8.079256 9.313747 10.584579 11.432993 11.103789 12.646844 12.349266 13.075537 4.184674 3.846611 2.658863 2.649227 3.845160 3.095244 2.503223 2.497375 3.090851 0.000000 6.464837 4.509650 4.017956 3.517751 3.518602 2.195030 2.192163 1.107193 5.755258 6.536545 7.955435 8.970573 10.348805 11.295035 10.862271 12.577866 12.189812 12.994147 5.039086 4.369513 3.844097 3.833603 4.368426 2.508538 2.537294 2.540020 2.492221 1.780007 0.000000 3.226198 1.021131 2.165647 3.099225 2.622885 3.254056 2.813956 3.596244 2.080543 2.592597 3.843162 4.937849 6.221936 7.216907 6.711842 8.448569 8.020382 8.808672 2.949933 3.433101 4.065603 3.698034 2.696842 2.768792 4.296970 3.730457 2.231909 4.470720 4.191537 0.000000 3.356809 2.552322 4.033310 4.862520 4.753915 5.090313 4.996305 5.698216 2.195879 1.108528 2.194450 2.849601 4.250527 5.307942 4.860153 6.598388 6.243104 7.001418 4.462636 4.757699 5.894017 5.800252 4.588362 4.329802 5.977805 5.842867 4.234269 6.627236 6.152431 2.221406 0.000000 2.818600 3.113598 4.439477 4.858932 5.588323 5.240915 5.932474 6.260750 2.145492 1.108863 2.172868 2.755182 4.186098 4.827652 5.234242 6.217331 6.539092 6.961888 4.712913 4.356418 5.879608 6.516346 5.668017 4.479515 5.900844 6.929090 5.329070 7.126303 6.760499 3.243045 1.782634 0.000000 3.323042 3.683617 4.856461 6.026321 5.598143 6.774801 6.406339 7.332627 2.845026 2.188172 1.107435 2.187208 2.777623 3.767060 3.178803 4.790748 4.342188 5.033288 4.710314 5.857025 6.833532 6.447202 5.107575 6.294578 7.704401 7.144733 5.901079 8.053184 8.021621 3.838338 2.527954 3.092863 0.000000 2.646411 3.997103 5.079992 5.909559 6.210705 6.796319 7.068870 7.684204 2.706718 2.168022 1.105162 2.194252 2.812130 3.184050 3.833335 4.362851 4.858247 5.081708 4.812239 5.425258 6.696038 6.975464 5.989917 6.325348 7.553985 7.966783 6.657309 8.362677 8.416075 4.437540 3.092510 2.536886 1.774337 0.000000 5.002494 5.005319 6.448846 7.348636 7.159047 7.672879 7.501112 8.295994 4.243300 2.782346 2.181496 1.108482 2.167628 3.417828 2.706052 4.600892 4.098940 4.877017 6.635825 7.094659 8.344086 8.172024 6.778143 6.874560 8.512300 8.248904 6.691803 9.222056 8.710543 4.770353 2.606811 3.043301 2.545395 3.099814 0.000000 4.588012 5.263393 6.638518 7.278788 7.667929 7.726456 8.103558 8.642002 4.169169 2.791406 2.175155 1.108238 2.168498 2.710446 3.415300 4.101328 4.599255 4.877200 6.719809 6.767484 8.254016 8.612562 7.481275 6.941925 8.412653 8.998466 7.399980 9.524170 9.113323 5.293372 3.189825 2.513736 3.091289 2.524089 1.780350 0.000000 5.493855 6.899699 8.066476 8.743951 9.209020 9.508523 9.947185 10.503072 5.601462 4.633676 3.450641 2.756814 2.177665 1.097395 3.432388 2.177056 3.917317 3.442529 7.822443 8.107585 9.560841 10.006242 8.958858 8.887882 10.155352 10.847151 9.401753 11.253309 11.126650 7.189265 5.321409 4.480450 4.087709 3.037237 3.743535 2.508174 0.000000 6.348524 6.445292 7.717678 8.916418 8.185737 9.427137 8.748621 9.825940 5.765882 4.640981 3.486589 2.760872 2.178249 3.432827 1.097638 3.917367 2.177181 3.442499 7.685980 8.792235 9.784001 9.100087 7.510014 8.779328 10.379154 9.311145 8.028502 10.652152 10.332395 6.259389 4.496692 5.231980 3.073896 4.166304 2.500153 3.739346 4.340802 0.000000 7.489746 8.961039 10.041604 10.873551 11.079037 11.759396 11.958944 12.661320 7.701983 6.837317 5.425935 4.733247 3.453912 2.177581 3.915831 1.096100 3.438100 2.179765 9.644128 10.288004 11.603282 11.807267 10.673361 11.206513 12.459400 12.777023 11.450336 13.357234 13.343480 9.266028 7.451727 6.875065 5.676491 4.998745 5.550597 4.803460 2.503553 5.013450 0.000000 8.136834 8.614500 9.761827 11.011645 10.241674 11.692717 10.979785 12.103817 7.821465 6.841781 5.448189 4.735863 3.454494 3.916129 2.178267 3.438125 1.096216 2.179526 9.531874 10.835270 11.786591 11.047077 9.486764 11.119916 12.641889 11.498831 10.350220 12.852990 12.687167 8.562937 6.886047 7.387348 4.994080 5.754929 4.800258 5.548083 5.013519 2.503957 4.346258 0.000000 8.617271 9.683979 10.776459 11.868135 11.531574 12.715687 12.411410 13.366287 8.624333 7.718236 6.200259 5.470507 3.949195 3.444520 3.444455 2.182605 2.182250 1.095866 10.392591 11.484506 12.594202 12.270225 10.906668 12.172335 13.559284 13.067432 11.861609 14.069651 14.032361 9.841954 8.077123 8.042649 6.036291 6.086103 5.953285 5.953381 4.348478 4.348273 2.514462 2.513770 0.000000 C16H23NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,8,16,17,6,7,11,14,15,12,4,5,10,13,3,9,2,1/E:(3,4)(5,6)(8,9)(11,12)/CRV:1.3,3.3,4.3,8.3,9.3,14.3,16.3,18.1/rA:41O1NCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2766354 0.1160710 0.1129227 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= 11935 NPrTT= 59787 LenC2= 9825 LenP2D= 31046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.14D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.078975858367 -752.063132859979 0.015842998388 -752.330710017041 -0.267577157062 -752.132964208837 0.197745808204 -752.450450706516 -0.317486497679 -752.485971628140 -0.035520921624 -752.486641806875 -0.000670178734 -752.486804068516 -0.000162261642 -752.486827493954 -0.000023425438 -752.486830269393 -0.000002775439 -752.487168942556 -0.000338673162 -752.487169314088 -0.000000371532 -752.487169242122 0.000000071965 -752.487169353866 -0.000000111743 -752.487169367740 -0.000000013874 -752.487169368329 -0.000000000589 -752.487169368441 -0.000000000113 -752.487169368445 -0.000000000003 -752.487169368 18 7.484502754792e+02 -4.187567247539e+03 1.467428229605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860175. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.58D+02 8.27D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.57D+01 2.06D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.81D-01 4.53D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.01D-05 6.62D-04. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 9.09D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.10D-13 6.48D-08. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.70D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 557 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.969 -5.129 167.715 -19.980 1.368 132.670 324.146 -16.926 326.835 -47.011 15.556 233.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2689.600S 2018-04-14T04:29:36.000+02:00 -18.72010 -14.01885 -9.99011 -9.93383 -9.90926 -9.90473 -9.90133 -9.90081 -9.90056 -9.89986 -9.89967 -9.89898 -9.89803 -9.89726 -9.89416 -9.89327 -9.89130 -9.88794 -0.93319 -0.83765 -0.77216 -0.74751 -0.72281 -0.68568 -0.67198 -0.66756 -0.66584 -0.62110 -0.56433 -0.55223 -0.54341 -0.53979 -0.52527 -0.51296 -0.49561 -0.45567 -0.43985 -0.42632 -0.42555 -0.40932 -0.40111 -0.39933 -0.39257 -0.38890 -0.37423 -0.36705 -0.35780 -0.34698 -0.34207 -0.33744 -0.33479 -0.33154 -0.32274 -0.32052 -0.30920 -0.30120 -0.30013 -0.29395 -0.28469 -0.28193 -0.27932 -0.26635 -0.26270 -0.21982 -0.21191 -0.20785 -0.19104 -0.03219 -0.03170 -0.01168 0.04562 0.08750 0.09159 0.09443 0.09925 0.10075 0.10289 0.10895 0.11665 0.11924 0.12731 0.13272 0.13556 0.14113 0.14347 0.14540 0.15291 0.15481 0.16405 0.16971 0.17557 0.17779 0.17988 0.18218 0.18766 0.19692 0.20079 0.20246 0.20669 0.21062 0.21477 0.21985 0.22761 0.23169 0.23413 0.23764 0.24604 0.25221 0.26874 0.27340 0.27469 0.28455 0.29556 0.29664 0.29977 0.30187 0.31078 0.32038 0.32400 0.32910 0.33285 0.34404 0.35072 0.35309 0.36533 0.36923 0.37294 0.37771 0.37885 0.39356 0.39594 0.40735 0.40844 0.41482 0.41973 0.43316 0.43767 0.44099 0.44477 0.46173 0.46730 0.47416 0.47675 0.48472 0.49184 0.50278 0.51124 0.51766 0.52907 0.55212 0.56746 0.58576 0.60529 0.61719 0.62084 0.64030 0.64795 0.66370 0.67140 0.67612 0.72064 0.74460 0.75397 0.76102 0.78166 0.80111 0.83118 0.85538 0.86645 0.87803 0.91318 0.91780 0.92472 0.92850 0.94630 0.95631 0.98149 0.99022 1.00217 1.01046 1.03443 1.04025 1.05231 1.06087 1.07526 1.10131 1.10679 1.11244 1.11597 1.13107 1.15117 1.15736 1.16732 1.17409 1.20468 1.21533 1.22419 1.23086 1.25128 1.30544 1.33326 1.34800 1.36635 1.42228 1.43914 1.50501 1.51707 1.73032 22.32295 22.45402 22.46919 22.53780 22.55891 22.58796 22.59245 22.60294 22.64668 22.65833 22.66656 22.67254 22.67928 22.68031 22.68450 22.78285 31.50852 41.58257 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276413 -0.405731 -0.031742 -0.422495 -0.451914 -0.401170 -0.409801 -0.377682 0.233268 -0.533915 -0.376620 -0.548744 0.505384 -0.407869 -0.416344 -0.228316 -0.227341 -0.243797 0.256871 0.240838 0.194512 0.202664 0.215543 0.197883 0.204708 0.209704 0.178089 0.194701 0.202076 0.293551 0.199650 0.226091 0.215737 0.255178 0.198452 0.202617 0.232833 0.228547 0.223006 0.221717 0.226273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.276413 -0.112180 0.225130 0.012855 -0.033707 0.001421 -0.022007 0.019095 0.233268 -0.108174 0.094294 -0.147675 0.505384 -0.175036 -0.187797 -0.005310 -0.005623 -0.017524 0.00000 -8.36223061e-01 1.11252662e+00 8.07469312e-01 2.29969469e+02 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