Gaussian 09 GINC-KIMIK2077 CBGUSER 000213392 EM64L-G09RevD.01 17-Nov-2017 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 301.6397999999998 0 1 AuxInfo=1/0/N:9,10,15,16,13,14,20,21,18,19,7,8,22,6,17,11,12,1,5,3,2,4/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3/rA:42ClOOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s2s6;s5;s5;s2;s4s11;s11;s12;s13;s14s15;s4;s17;s17;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1445.inp" -scrdir="/scratch/" chk=000213392.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213392 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 8 11 6 34 12 17 7 9 10 7 8 23 24 25 26 27 28 29 30 31 32 33 12 13 14 15 35 16 36 16 37 38 18 19 20 39 21 40 22 41 22 42 1.7257 1.4656 1.3669 1.4323 0.9767 1.4031 1.3871 1.4982 1.4949 1.4927 1.5428 1.5389 1.1217 1.1125 1.1126 1.1023 1.1053 1.101 1.0998 1.1026 1.1073 1.1015 1.0988 1.4208 1.4002 1.3921 1.4004 1.0857 1.4009 1.0902 1.3963 1.0907 1.088 1.401 1.4096 1.3971 1.0882 1.391 1.0889 1.3961 1.0906 1.4016 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 12 7 7 9 3 3 3 7 7 8 5 5 5 6 6 24 2 2 2 6 6 26 5 5 5 28 28 29 5 5 5 31 31 32 2 2 12 4 4 11 11 11 15 12 12 16 13 13 16 14 14 15 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 34 17 9 10 10 7 8 23 8 23 23 6 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 13 13 11 14 14 15 35 35 16 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 117.8993 111.7999 117.4538 109.6595 111.2755 110.3264 108.4407 109.7813 102.0242 114.2905 111.9555 109.6264 111.3973 107.6475 113.7188 109.3891 108.3721 106.1238 101.7903 109.2584 107.969 111.8065 113.6452 111.7653 109.3978 114.9787 108.6255 108.5134 106.9576 108.071 108.7927 109.5377 115.197 106.3582 108.4994 108.0934 114.4072 126.3977 119.1951 120.4097 118.1181 121.1724 119.2619 121.0402 119.6977 119.0565 119.629 121.3119 121.1867 119.0855 119.7278 120.1253 119.6328 120.2419 124.7917 112.8148 122.3753 118.5148 120.9423 120.5428 118.5595 119.6488 121.7917 119.2123 120.2466 120.541 119.1386 120.5072 120.3541 118.9867 118.8147 122.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 34 34 34 17 17 12 12 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 2 2 13 13 2 2 12 12 4 4 11 11 11 11 35 35 12 12 36 36 13 13 37 37 4 4 19 19 4 4 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 2 2 2 2 2 3 3 3 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 11 11 6 6 6 12 12 17 17 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 26 27 12 13 7 8 23 11 14 18 19 6 24 25 6 24 25 28 29 30 28 29 30 31 32 33 31 32 33 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 4 14 4 14 15 35 15 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -173.851 -55.4981 66.2534 -179.462 0.4492 -58.9706 66.5325 -177.264 81.1876 -105.0279 10.0081 -171.5188 -175.513 -55.5909 61.6731 62.1458 -177.932 -60.6681 60.1206 -62.2508 176.5427 -176.9749 60.6537 -60.5528 -67.8693 176.2543 54.1707 170.1755 54.2992 -67.7845 167.6742 48.7872 -66.497 44.8619 -74.0251 170.6907 -80.5367 160.5763 45.2921 119.2054 2.6912 -124.9824 -118.713 124.7728 -2.9008 7.9026 -108.6116 123.7148 -6.2562 -179.8483 173.8257 0.2336 179.6646 -0.1611 -0.428 179.7463 -173.5403 5.8758 0.1944 179.6106 0.203 -179.7657 -179.9689 0.0624 -0.4244 179.5677 -179.8304 0.1617 0.2299 -179.7621 -179.8016 0.2064 178.3321 -1.7489 -0.0013 179.9177 -178.5397 1.5043 -0.0245 -179.9805 0.1925 -179.6848 -179.7268 0.3958 -0.1409 179.9293 179.8142 -0.1157 179.5526 -0.3697 -0.5704 179.5072 -179.5792 0.3433 0.3508 -179.7267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13722 LenP2D= 42962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.90D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00286 0.00382 0.00435 0.00471 0.00601 0.01071 0.01444 0.01722 0.01938 0.02018 0.02027 0.02055 0.02068 0.02093 0.02100 0.02102 0.02109 0.02110 0.02114 0.02118 0.02128 0.02135 0.02139 0.02149 0.02157 0.02276 0.02852 0.03899 0.04322 0.04577 0.05019 0.05510 0.05859 0.06335 0.06862 0.06977 0.07274 0.07303 0.07465 0.09440 0.11211 0.12732 0.13143 0.14913 0.15505 0.15886 0.15998 0.15999 0.16000 0.16001 0.16003 0.16007 0.16014 0.16025 0.16049 0.16056 0.16141 0.16233 0.17174 0.17877 0.19137 0.20292 0.21672 0.21997 0.22020 0.22571 0.23659 0.24075 0.24358 0.24748 0.24948 0.25054 0.25230 0.25684 0.26631 0.28327 0.29755 0.31598 0.32159 0.32335 0.32581 0.32941 0.33055 0.33240 0.33336 0.33463 0.33500 0.33597 0.33708 0.33802 0.34320 0.34710 0.34730 0.34753 0.34782 0.34842 0.34971 0.35039 0.35062 0.35368 0.35650 0.37568 0.40029 0.41326 0.41858 0.42084 0.43670 0.44804 0.44962 0.45444 0.45790 0.45931 0.46120 0.46545 0.47198 0.48103 0.51146 0.51758 0.53062 RFO step: Lambda=-1.66755151D-08. 1 2 0.00133401 0.00000041 0.00000020 0.00000001 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 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 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 3.45556 2.78110 2.63577 2.78158 1.87503 2.67939 2.67201 2.80044 2.79548 2.79843 2.92992 2.89435 2.08260 2.09834 2.11285 2.10111 2.09472 2.08789 2.11425 2.08734 2.08528 2.08666 2.11366 2.69659 2.67576 2.65558 2.67329 2.06713 2.67416 2.06805 2.66712 2.06988 2.06817 2.67162 2.66949 2.66983 2.06778 2.66534 2.06619 2.66011 2.06735 2.66341 2.06662 2.06220 1.90250 2.09452 1.95569 1.97238 1.94992 1.91448 1.97789 1.79989 1.93865 1.93560 1.89286 1.98013 1.87857 1.96767 1.89798 1.86914 1.86630 1.87288 1.91958 1.92272 1.93585 1.90127 1.91122 1.91637 1.97912 1.91163 1.88595 1.88524 1.88301 1.93315 1.90649 1.97049 1.87800 1.88537 1.88756 2.02081 2.18630 2.07604 2.11231 2.06120 2.10541 2.09652 2.09924 2.08736 2.09710 2.06371 2.12237 2.10454 2.08174 2.09690 2.08630 2.09323 2.10364 2.15613 2.01627 2.10970 2.08482 2.10432 2.09405 2.09005 2.08001 2.11308 2.08049 2.09982 2.10284 2.07696 2.10256 2.10364 2.07865 2.08023 2.12431 3.09681 -1.07899 1.02933 -3.05682 0.09339 -1.15205 1.02557 3.06816 1.10101 -2.13911 0.31205 -2.87919 -2.85584 -0.75509 1.29885 1.20570 -2.97674 -0.92280 0.99380 -1.11766 3.06123 -3.05575 1.11598 -0.98832 -1.06007 -3.12557 1.05682 2.99843 0.93293 -1.16786 -3.05976 1.13369 -0.87730 1.02328 -1.06645 -3.07744 -1.08304 3.11041 1.09942 1.35423 -0.74284 -2.84766 -2.76446 1.42165 -0.68316 -0.63310 -2.73017 1.44821 -0.05959 -3.10017 3.07396 0.03338 3.10779 -0.02182 -0.02493 3.12864 -3.06179 0.07786 -0.01831 3.12134 0.00165 -3.13439 3.13134 -0.00470 -0.00542 3.14108 3.13819 0.00150 0.01378 -3.13275 -3.13341 0.00324 3.09880 -0.04008 0.00941 -3.12947 -3.10016 0.05291 -0.00679 -3.13689 -0.00495 -3.13799 3.13395 0.00090 -0.00026 -3.13536 3.12962 -0.00547 3.13986 -0.00208 -0.01030 3.13095 -3.13724 0.00470 -0.00214 3.13979 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00007 0.00001 -0.00001 0.00006 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00006 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00006 0.00005 -0.00004 -0.00012 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00011 0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00009 0.00004 0.00003 0.00004 0.00008 0.00005 0.00002 0.00005 0.00005 0.00000 -0.00005 -0.00006 0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00007 0.00015 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00022 0.00018 0.00033 0.00034 0.00035 0.00076 0.00081 0.00079 -0.00051 -0.00037 0.00011 0.00020 0.00014 0.00015 0.00013 -0.00003 -0.00002 -0.00004 -0.00014 -0.00015 -0.00013 0.00004 0.00003 0.00006 0.00015 0.00012 0.00016 -0.00002 -0.00005 -0.00001 -0.00023 -0.00023 -0.00021 -0.00030 -0.00030 -0.00028 -0.00019 -0.00019 -0.00017 0.00065 0.00071 0.00057 0.00071 0.00077 0.00062 0.00060 0.00066 0.00052 0.00016 0.00002 0.00015 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00013 -0.00013 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00002 -0.00003 -0.00008 -0.00004 -0.00004 0.00005 0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00005 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 3.45549 2.78115 2.63573 2.78146 1.87504 2.67937 2.67198 2.80041 2.79548 2.79843 2.93003 2.89440 2.08259 2.09835 2.11284 2.10109 2.09472 2.08789 2.11425 2.08734 2.08527 2.08665 2.11368 2.69659 2.67579 2.65559 2.67328 2.06713 2.67415 2.06806 2.66714 2.06988 2.06817 2.67164 2.66950 2.66982 2.06778 2.66533 2.06619 2.66012 2.06736 2.66342 2.06663 2.06229 1.90255 2.09455 1.95573 1.97246 1.94997 1.91450 1.97794 1.79994 1.93865 1.93555 1.89280 1.98018 1.87855 1.96767 1.89798 1.86912 1.86630 1.87285 1.91955 1.92270 1.93585 1.90121 1.91137 1.91636 1.97912 1.91162 1.88595 1.88526 1.88299 1.93314 1.90648 1.97050 1.87803 1.88539 1.88753 2.02081 2.18633 2.07601 2.11233 2.06119 2.10541 2.09655 2.09922 2.08736 2.09713 2.06368 2.12238 2.10452 2.08172 2.09692 2.08629 2.09321 2.10367 2.15610 2.01633 2.10968 2.08483 2.10432 2.09403 2.09005 2.08000 2.11308 2.08051 2.09981 2.10283 2.07700 2.10257 2.10360 2.07868 2.08023 2.12427 3.09703 -1.07881 1.02966 -3.05648 0.09374 -1.15129 1.02637 3.06895 1.10050 -2.13948 0.31216 -2.87899 -2.85570 -0.75494 1.29898 1.20566 -2.97675 -0.92284 0.99366 -1.11780 3.06111 -3.05571 1.11601 -0.98826 -1.05993 -3.12546 1.05698 2.99842 0.93288 -1.16786 -3.05999 1.13347 -0.87751 1.02298 -1.06675 -3.07772 -1.08323 3.11022 1.09925 1.35488 -0.74213 -2.84709 -2.76375 1.42242 -0.68254 -0.63250 -2.72950 1.44872 -0.05943 -3.10015 3.07412 0.03340 3.10775 -0.02183 -0.02496 3.12864 -3.06192 0.07772 -0.01831 3.12134 0.00168 -3.13438 3.13134 -0.00472 -0.00542 3.14108 3.13818 0.00150 0.01377 -3.13276 -3.13341 0.00325 3.09887 -0.04006 0.00938 -3.12955 -3.10020 0.05288 -0.00673 -3.13684 -0.00496 -3.13801 3.13399 0.00094 -0.00030 -3.13538 3.12959 -0.00549 3.13990 -0.00204 -0.01025 3.13099 -3.13725 0.00469 -0.00218 3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.004786 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.048243e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 8 11 6 34 12 17 7 9 10 7 8 23 24 25 26 27 28 29 30 31 32 33 12 13 14 15 35 16 36 16 37 38 18 19 20 39 21 40 22 41 22 42 1.8286 1.4717 1.3948 1.4719 0.9922 1.4179 1.414 1.4819 1.4793 1.4809 1.5504 1.5316 1.1021 1.1104 1.1181 1.1119 1.1085 1.1049 1.1188 1.1046 1.1035 1.1042 1.1185 1.427 1.416 1.4053 1.4146 1.0939 1.4151 1.0944 1.4114 1.0953 1.0944 1.4138 1.4126 1.4128 1.0942 1.4104 1.0934 1.4077 1.094 1.4094 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 12 7 7 9 3 3 3 7 7 8 5 5 5 6 6 24 2 2 2 6 6 26 5 5 5 28 28 29 5 5 5 31 31 32 2 2 12 4 4 11 11 11 15 12 12 16 13 13 16 14 14 15 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 34 17 9 10 10 7 8 23 8 23 23 6 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 13 13 11 14 14 15 35 35 16 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 118.1554 109.0054 120.0069 112.0526 113.0093 111.7221 109.6916 113.3249 103.126 111.0767 110.9016 108.4528 113.4531 107.6342 112.7392 108.7461 107.0937 106.9313 107.3084 109.9839 110.164 110.9158 108.9349 109.5047 109.7997 113.3951 109.5283 108.0569 108.0162 107.8883 110.7613 109.2338 112.9009 107.6013 108.0239 108.1494 115.7839 125.2659 118.9484 121.0264 118.0979 120.6313 120.1217 120.2777 119.5971 120.1552 118.2416 121.6031 120.581 119.275 120.1432 119.5362 119.9333 120.5298 123.5373 115.5237 120.8771 119.4512 120.5685 119.98 119.7508 119.1755 121.0704 119.2034 120.311 120.4837 119.0013 120.468 120.5297 119.0976 119.1883 121.7141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 34 34 34 17 17 12 12 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 2 2 13 13 2 2 12 12 4 4 11 11 11 11 35 35 12 12 36 36 13 13 37 37 4 4 19 19 4 4 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 2 2 2 2 2 3 3 3 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 11 11 6 6 6 12 12 17 17 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 26 27 12 13 7 8 23 11 14 18 19 6 24 25 6 24 25 28 29 30 28 29 30 31 32 33 31 32 33 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 4 14 4 14 15 35 15 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 177.4341 -61.8215 58.9764 -175.1427 5.351 -66.0079 58.7606 175.7926 63.083 -122.5617 17.8793 -164.9653 -163.6277 -43.2634 74.4185 69.0813 -170.5545 -52.8726 56.9405 -64.0371 175.3957 -175.0815 63.9409 -56.6263 -60.7376 -179.0822 60.5515 171.7976 53.4529 -66.9134 -175.3115 64.9559 -50.2655 58.6296 -61.103 -176.3245 -62.0539 178.2135 62.992 77.5915 -42.5618 -163.1587 -158.3919 81.4548 -39.1421 -36.2738 -156.427 82.976 -3.4141 -177.6266 176.1252 1.9127 178.0633 -1.2502 -1.4286 179.2579 -175.4275 4.461 -1.049 178.8395 0.0945 -179.5876 179.4127 -0.2694 -0.3105 179.9708 179.8049 0.0861 0.7894 -179.4936 -179.5313 0.1857 177.5482 -2.2963 0.5392 -179.3053 -177.6263 3.0317 -0.3888 -179.7308 -0.2836 -179.7937 179.5618 0.0518 -0.015 -179.6427 179.3142 -0.3135 179.9009 -0.1189 -0.59 179.3902 -179.7503 0.2695 -0.1229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.6397999999998 AuxInfo=1/0/N:9,10,15,16,13,14,20,21,18,19,7,8,22,6,17,11,12,1,5,3,2,4/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3/rA:42ClOOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s2s6;s5;s5;s2;s4s11;s11;s12;s13;s14s15;s4;s17;s17;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.715784 0.000000 8.525322 3.340471 0.000000 5.854106 2.699417 5.596648 0.000000 6.141348 3.507961 3.736236 5.526382 0.000000 7.266370 2.331940 1.432308 4.681220 2.512241 0.000000 7.054181 3.477103 2.414501 5.738824 1.498168 1.542821 0.000000 7.558676 1.465639 2.431367 4.163294 2.924242 1.538876 2.588776 0.000000 6.507648 4.991643 4.844572 6.920015 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4.650905 4.258666 5.609900 4.940969 6.146976 5.835830 2.634843 2.871900 3.678671 1.813277 0.000000 9.043889 5.636925 4.978376 8.305351 2.125167 4.028866 2.686506 4.238153 1.104862 3.404524 6.410516 7.743265 6.253910 8.750170 7.471121 8.637410 8.017216 7.452008 8.716426 7.636350 8.878458 8.355766 4.691150 2.307001 3.249106 4.367315 3.683003 0.000000 8.331766 6.278766 5.195505 8.775410 2.180467 4.305003 2.802892 5.016775 1.118812 2.795493 7.270752 8.473159 7.409513 9.615032 8.698023 9.722327 8.222117 7.605522 8.694314 7.471616 8.581908 7.978464 4.657347 2.936496 2.781404 5.408249 4.572262 1.799658 0.000000 8.222032 6.013616 5.847088 8.413047 2.121517 4.628896 3.406541 4.844033 1.104573 2.672905 6.733704 7.920519 6.676722 8.901713 7.819259 8.863786 7.892708 7.057441 8.604342 6.990175 8.553514 7.775074 4.926172 3.575911 3.872912 5.311739 4.050605 1.787655 1.797501 0.000000 4.819205 3.799249 4.069782 5.558006 2.137554 2.789042 2.749196 3.370178 3.407981 1.103481 4.812789 5.583344 5.511810 6.804605 6.747037 7.321527 4.686193 3.937554 5.139061 3.649592 4.926831 4.200935 2.201345 3.780158 3.067586 4.399138 3.039808 4.238429 3.831788 3.650228 0.000000 5.876151 5.161121 5.422597 7.050634 2.118868 4.076571 3.415640 4.461565 2.644129 1.104215 5.972783 6.857515 6.341536 7.930189 7.489128 8.219072 6.223997 5.251322 6.800625 4.870663 6.515889 5.579003 3.812369 4.210340 3.751178 5.343860 3.767681 3.643495 3.073042 2.387458 1.781538 0.000000 5.669375 5.293655 4.593483 7.235946 2.175571 3.569388 2.786962 4.542425 2.812320 1.118502 6.415469 7.291308 7.009695 8.540208 8.303942 8.999277 6.353558 5.682546 6.603464 5.215724 6.211401 5.507327 3.225035 3.737801 2.573970 5.384878 4.243127 3.827921 2.698592 3.147402 1.797916 1.799936 0.000000 8.199739 3.476332 0.992226 5.756879 4.086797 2.025436 2.695962 2.693862 5.006754 4.935544 4.615581 5.661149 5.143080 6.887372 6.477777 7.244704 5.845746 6.211981 6.115208 6.790285 6.704601 7.006741 2.867710 2.555613 2.936478 2.444375 3.603478 4.847181 5.306642 5.983085 4.764961 5.934345 5.190267 0.000000 8.775408 2.779669 4.899158 4.651902 4.831480 4.123715 4.801936 2.602278 5.686381 5.672981 2.182509 3.446215 1.093876 3.922593 2.174017 3.440507 5.229465 5.091517 6.429890 6.207433 7.346779 7.230930 4.668095 4.675830 5.873132 2.336541 2.426330 5.386318 6.694417 5.964585 5.353134 5.989827 6.663186 4.767645 0.000000 7.986255 4.540737 7.387447 2.608116 8.359472 6.944577 8.268398 5.862816 9.645755 8.411678 3.439128 2.151242 3.922756 1.094365 3.445507 2.196186 3.683271 4.174510 4.728558 5.496009 5.926514 6.228813 6.727674 8.644187 9.057568 6.143487 6.088465 9.754289 10.533613 9.835437 7.513632 8.699708 9.276804 7.716426 5.016621 0.000000 10.148123 4.659896 7.201311 5.327296 7.164159 6.507729 7.271275 4.978463 7.953597 7.851052 3.439948 3.912154 2.171728 3.437418 1.095333 2.178157 6.212140 6.110855 7.537607 7.379689 8.598851 8.510201 6.898771 7.155785 8.341533 4.729758 4.774763 7.640637 9.017211 8.042323 7.436135 7.986272 8.903051 7.074723 2.490536 4.359069 0.000000 9.847373 5.328116 8.215650 4.597099 8.662608 7.637050 8.714932 6.232876 9.700096 9.024611 3.937692 3.434317 3.447936 2.178510 2.181536 1.094429 5.654443 5.779835 6.903221 7.121051 8.058872 8.133255 7.728676 8.832689 9.687502 6.222494 6.218109 9.584773 10.720650 9.785077 8.347616 9.176815 10.034278 8.292685 4.345239 2.534752 2.517378 0.000000 4.974775 3.085549 5.750093 2.761895 5.385698 4.739117 5.727055 4.052561 6.693647 4.997699 2.884196 2.644347 3.759195 3.415117 4.327778 4.195158 2.183920 1.094221 3.450528 2.176776 3.932304 3.426489 4.188167 6.434112 6.432613 4.937211 3.862941 7.139371 7.495156 6.723993 4.060742 5.120474 5.853175 6.365855 4.410312 3.855872 5.248190 5.051576 0.000000 4.986074 4.276984 5.411550 2.575688 7.414492 5.468647 6.904399 5.527751 8.890737 7.022595 4.690860 3.965432 6.088087 4.937454 6.759560 6.280979 2.167236 3.440295 1.093380 3.926592 2.185540 3.430814 4.739839 7.641575 7.116921 6.169141 6.184765 9.317066 9.344474 9.371189 5.972098 7.688932 7.359055 6.173443 6.811081 4.840404 7.850291 7.102431 4.342001 0.000000 2.926180 4.796549 6.529564 4.663346 5.500757 5.451672 6.084301 5.401772 6.707186 4.477732 5.134859 5.015603 6.050720 5.865284 6.765210 6.694782 3.436391 2.180136 3.927402 1.093997 3.449072 2.177340 4.572034 7.046640 6.472667 6.479194 5.109283 7.480218 7.254171 6.601062 3.553172 4.404596 5.023696 7.341566 6.472361 6.131090 7.615919 7.503078 2.511729 5.020578 0.000000 2.930725 5.653524 6.248795 4.568990 7.510380 6.111277 7.216855 6.597338 8.912469 6.671342 6.344810 5.836079 7.732976 6.877973 8.544135 8.179952 3.436852 3.931684 2.179347 3.448772 1.093609 2.179081 5.095433 8.178606 7.164999 7.477931 7.046056 9.593881 9.162699 9.293964 5.647999 7.239492 6.725102 7.191513 8.313329 6.805553 9.612340 9.026427 5.025885 2.529255 4.348250 0.000000 0.2212748 0.2034263 0.1254703 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13482 LenP2D= 41826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.48D-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= 253 253 253 255 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1398.55079775947 -1398.64593330828 -0.095135548812 -1398.87136442998 -0.225431121698 -1398.88060703616 -0.009242606187 -1398.90747147078 -0.026864434620 -1398.90998960919 -0.002518138412 -1398.91008128356 -0.000091674363 -1398.91010248182 -0.000021198260 -1398.91010676468 -0.000004282860 -1398.91022364420 -0.000116879520 -1398.91022796749 -0.000004323292 -1398.91022737782 0.000000589673 -1398.91022811623 -0.000000738416 -1398.91022812443 -0.000000008200 -1398.91022812529 -0.000000000852 -1398.91022812534 -0.000000000050 -1398.91022812533 0.000000000005 -1398.91022813 17 1.393970197962e+03 -7.187791113635e+03 2.442440441847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54866698e-01 -1.46058013e+00 5.45019354e-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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033347838 0.025994670 0.022647031 -0.003160371 0.001815837 -0.003119304 -0.001330115 0.000893461 -0.032461853 0.006284065 -0.005692331 -0.005602059 -0.018149860 0.004910272 -0.005794489 -0.004990465 0.001171654 0.001120233 0.005899756 0.001093987 0.012874368 -0.003285932 0.012535000 0.004888905 0.013852072 -0.006196149 0.006510653 0.015663631 -0.007854567 0.003922861 0.007255852 0.012425829 0.003383969 0.007928440 -0.003234468 -0.002502872 -0.002838443 -0.005101281 -0.000172942 0.002446168 0.003051126 0.000181837 0.005421368 -0.009915202 0.003405621 0.011312050 0.000396107 0.005235862 -0.003257516 0.008379649 -0.010613668 0.005723048 -0.004431291 0.000127117 0.001445450 -0.001351963 0.000943545 -0.000507137 -0.000713844 0.005742265 -0.003795621 0.006040761 -0.003772464 0.016606212 -0.012772223 -0.010922043 0.000301203 -0.010795170 0.009923684 0.002116377 0.000264655 0.001227303 -0.001421220 0.003269996 -0.000039459 -0.000935178 -0.002499004 -0.003380834 -0.003358825 -0.002222896 -0.000381437 -0.000947352 -0.002857871 -0.001379072 -0.006552452 0.005895545 -0.005498149 -0.000199590 0.001227723 0.001389230 -0.004495470 0.000886060 0.000615564 -0.001260500 -0.000983479 0.001648977 -0.009056170 0.003783640 -0.005714578 -0.003321601 -0.011324738 0.003142409 -0.002960873 -0.004493395 -0.000374041 0.000336016 0.002755507 -0.000951291 0.001571053 -0.002800873 0.000868896 0.004268857 -0.000304875 0.001829372 0.002010436 -0.002547693 0.001609420 0.001329621 -0.000386707 -0.002410087 -0.001011406 -0.000088041 0.002247742 -0.001587740 0.001776582 -0.000396220 0.033347838 0.007578106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.92918843234 -1398.92919804678 -0.000009614432 -1398.92919744475 0.000000602025 -1398.92919832753 -0.000000882781 -1398.92919832991 -0.000000002373 -1398.92919833335 -0.000000003440 -1398.92919833355 -0.000000000203 -1398.92919833356 -0.000000000015 -1398.92919833 8 1.393019656864e+03 -7.073745091366e+03 2.385993168252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 -100.696030 -18.801835 -18.798118 -18.763754 -14.002859 -9.974181 -9.971496 -9.968279 -9.959770 -9.958672 -9.958120 -9.931352 -9.920411 -9.920245 -9.918661 -9.916350 -9.915398 -9.914837 -9.914420 -9.913492 -9.911828 -9.909892 -9.175049 -7.000766 -6.987042 -6.986848 -0.990048 -0.971820 -0.932226 -0.845992 -0.804589 -0.783628 -0.754935 -0.716254 -0.695374 -0.687974 -0.678375 -0.655645 -0.644669 -0.635198 -0.581676 -0.576690 -0.559558 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74383 1.22403 0.97448 1.01055 1.08598 0.92877 1.79150 1.79543 1.80071 0.22851 0.22816 0.22762 0.77666 0.82709 0.89561 0.76582 0.83723 0.93098 1.13232 0.85934 0.94349 0.91377 0.99688 1.16730 1.26968 0.19467 0.35021 0.42806 1.13238 0.85942 0.94974 0.91412 1.35123 1.09095 0.98692 0.54046 0.31149 0.28271 1.13226 0.85942 0.93870 0.91313 1.17007 1.05502 1.22511 0.33868 0.24955 0.41565 1.15940 0.83096 0.83136 0.73122 1.15849 0.91611 0.93353 0.36527 0.06150 0.11908 1.17444 0.81398 0.74114 0.56674 0.88043 0.96249 0.70409 0.03996 0.23663 0.02321 1.17437 0.81416 0.73261 0.63176 0.90279 0.92689 0.79465 0.17188 0.16069 0.07349 1.17439 0.81410 0.74542 0.62785 0.79929 0.81454 0.98054 0.03667 0.09628 0.20716 1.17431 0.81433 0.73507 0.68137 0.87662 0.86300 0.93153 0.16749 0.14740 0.21579 1.17429 0.81434 0.73290 0.69640 0.93203 0.82215 0.92212 0.21865 0.10815 0.19959 1.17440 0.81393 0.77335 0.28785 0.78529 0.93952 0.82459 -0.01977 -0.02814 0.17189 1.17437 0.81395 0.76421 0.35472 0.93923 0.77238 0.84071 -0.00515 0.04772 0.15557 1.17431 0.81413 0.74661 0.53202 0.91961 0.90078 0.81772 0.06136 0.13197 0.23895 1.17438 0.81407 0.75362 0.54104 0.90194 0.93063 0.78744 0.11515 0.10442 0.21403 1.17441 0.81413 0.75266 0.54409 0.89315 0.92568 0.78635 0.01607 0.10980 0.22317 1.17439 0.81419 0.75233 0.52705 0.92407 0.89227 0.79722 0.14279 -0.02258 0.22870 1.17448 0.81404 0.77925 0.29625 0.77649 0.83825 0.91005 0.05913 0.00443 -0.04654 1.17433 0.81413 0.75176 0.51160 0.85678 0.88625 0.88899 0.15520 0.18916 0.09646 1.17435 0.81411 0.75118 0.54843 0.85197 0.85652 0.91871 0.14555 0.11323 0.19333 1.17438 0.81410 0.75257 0.52614 0.84842 0.84810 0.91836 0.13539 0.03760 0.15513 1.17439 0.81412 0.75467 0.51458 0.84667 0.88099 0.88697 0.11365 0.18397 0.01061 1.17448 0.81403 0.74767 0.64689 0.79035 0.83561 0.91170 0.09769 0.08248 0.01923 0.51449 0.23185 0.51484 0.29939 0.50878 0.26443 0.51279 0.29369 0.50592 0.23885 0.51390 0.26430 0.50887 0.29518 0.51290 0.26172 0.51425 0.24452 0.51287 0.26529 0.50813 0.29266 0.49122 0.18763 0.51599 0.23329 0.51122 0.23079 0.51564 0.25792 0.51515 0.25348 0.51188 0.22814 0.51044 0.22858 0.51177 0.23635 0.51152 0.23308 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.072952 -0.255711 -0.419436 -0.297588 -0.106911 -0.143100 -0.383290 -0.296253 -0.606905 -0.620616 0.277085 0.142294 -0.337470 -0.336720 -0.239500 -0.230417 0.394169 -0.324661 -0.367371 -0.210190 -0.180611 -0.120129 0.253655 0.185773 0.226795 0.193518 0.255229 0.221801 0.195951 0.225380 0.241233 0.221831 0.199208 0.321152 0.250720 0.257990 0.226445 0.231372 0.259977 0.260980 0.251875 0.255397 0.00000 -3.19857536e-01 -2.03939697e+00 5.45497197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8130 -5.1836 1.3865 5.4271 -128.3859 -130.9515 -139.1185 8.7395 1.3112 -2.5979 4.4327 1.8671 -6.2998 8.7395 1.3112 -2.5979 91.9189 -178.3434 -41.9377 31.0526 -72.3081 13.0792 22.1731 -37.3470 -68.6689 -7.2079 -4971.2688 -5396.9169 -1125.8427 103.0660 145.9729 145.7254 -374.0093 33.6530 -192.4655 -1752.0291 -1108.3109 -1017.5924 -131.7736 110.6719 53.0398 0 -1398.9291983 8.22E-9 8.932E-6 3.2956102,1.3881562,-4.6837664,6.4976287,0.9748198,-1.9314788 C01 [X(C17H20Cl1N1O3)] -0.3198575 -2.039397 0.5454972 @ 0.000012520 -0.000003581 -0.000012773 0.000012632 0.000001052 -0.000002534 -0.000009643 -0.000002441 0.000030390 -0.000004725 -0.000010144 0.000015264 0.000004487 0.000002426 -0.000001225 0.000010747 0.000014179 -0.000040670 -0.000017257 -0.000004116 -0.000002515 0.000001653 -0.000022310 0.000020887 -0.000005031 -0.000010977 0.000007175 0.000006394 0.000013873 0.000011189 -0.000006902 0.000014259 -0.000001223 -0.000009750 0.000009258 -0.000014671 0.000016707 -0.000006905 0.000007075 0.000006382 -0.000017435 0.000006952 -0.000009186 -0.000005118 -0.000001571 0.000003271 0.000011520 0.000000149 0.000018255 -0.000000670 -0.000023011 -0.000007915 0.000001097 0.000003186 -0.000007483 0.000000057 -0.000001170 0.000008706 -0.000006864 -0.000005516 0.000008024 -0.000009414 -0.000003311 -0.000017042 0.000014413 -0.000000645 0.000001191 -0.000003176 0.000001841 -0.000003054 -0.000002854 0.000007316 0.000007554 -0.000004001 0.000006345 0.000001285 0.000006008 -0.000000942 -0.000007310 0.000009828 -0.000000274 0.000000668 0.000005067 0.000004047 -0.000000073 0.000003480 0.000006507 0.000000202 0.000007581 0.000003378 -0.000000100 -0.000004726 -0.000000336 -0.000000950 0.000002694 -0.000001555 -0.000005246 0.000000394 0.000003001 0.000002062 -0.000007727 -0.000001123 -0.000001251 0.000000476 0.000003451 -0.000000905 0.000002090 -0.000005663 -0.000003142 0.000000698 0.000002221 0.000000110 0.000003007 -0.000001609 -0.000002150 0.000000825 -0.000002631 -0.000001625 -0.000002694 -0.000005300 0.000000147 0.000001220 -0.000004426 -0.000002256 -0.000000350 -0.000005680 301.6397999999998 AuxInfo=1/0/N:9,10,15,16,13,14,20,21,18,19,7,8,22,6,17,11,12,1,5,3,2,4/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3/rA:42ClOOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s2s6;s5;s5;s2;s4s11;s11;s12;s13;s14s15;s4;s17;s17;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000213392 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.6397999999998 0 1 AuxInfo=1/0/N:9,10,15,16,13,14,20,21,18,19,7,8,22,6,17,11,12,1,5,3,2,4/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3/rA:42ClOOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s2s6;s5;s5;s2;s4s11;s11;s12;s13;s14s15;s4;s17;s17;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23760.inp" -scrdir="/scratch/" chk=000213392-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 000213392 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000045 0.089440 0.026443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.210771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.8030911120 268 620 268 85 85 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 42 42 42 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 0 301.6397999999998 AuxInfo=1/0/N:9,10,15,16,13,14,20,21,18,19,7,8,22,6,17,11,12,1,5,3,2,4/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3/rA:42ClOOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s2s6;s5;s5;s2;s4s11;s11;s12;s13;s14s15;s4;s17;s17;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.483226 0.000000 7.232596 3.082061 0.000000 6.033913 2.765782 5.220388 0.000000 6.946478 4.170584 3.804496 6.631590 0.000000 6.571864 2.419297 1.471947 4.891294 2.535533 0.000000 7.197237 3.772645 2.471540 6.336434 1.481931 1.550448 0.000000 7.092229 1.471694 2.509539 4.235987 3.018214 1.531624 2.541205 0.000000 8.140231 5.522426 4.919508 8.055354 1.479306 3.832897 2.455736 4.245278 0.000000 5.691088 4.518319 4.383137 6.544634 1.480866 3.109251 2.470767 3.760187 2.450073 0.000000 7.171379 1.394791 4.377490 2.476358 5.141389 3.732061 4.948014 2.459375 6.389911 5.520110 0.000000 6.916915 2.390232 5.304295 1.417873 6.305502 4.795404 6.127319 3.741773 7.626323 6.445027 1.426976 0.000000 8.352479 2.496184 5.133720 3.754862 5.400230 4.415385 5.349322 2.912448 6.421971 6.021162 1.415953 2.448906 0.000000 7.916552 3.692549 6.621722 2.421156 7.457220 6.109093 7.375345 4.917853 8.698937 7.632477 2.460586 1.405271 2.828782 0.000000 9.193131 3.764490 6.493772 4.232112 6.713663 5.821646 6.749607 4.326149 7.670233 7.280263 2.452873 2.816844 1.414646 2.442069 0.000000 9.009168 4.234234 7.139145 3.723305 7.640969 6.547561 7.649735 5.159068 8.725331 8.007584 2.843293 2.444430 2.454545 1.415105 1.411380 0.000000 4.623352 2.967403 5.123063 1.413967 6.130474 4.627053 5.969593 4.292715 7.588342 5.752436 3.133923 2.452531 4.474821 3.526536 5.137805 4.764802 0.000000 4.114912 3.173754 5.477412 2.491352 5.532643 4.619985 5.712205 4.239703 6.926098 4.987863 3.308749 2.928503 4.443653 3.888980 5.121350 4.902288 1.413758 0.000000 4.113282 3.892855 5.292025 2.390849 6.739302 5.067790 6.416944 5.110045 8.214444 6.222477 4.337954 3.690288 5.734066 4.735684 6.453486 6.044467 1.412636 2.458474 0.000000 2.798006 4.201550 5.948399 3.761590 5.594558 5.042009 5.915362 5.014077 6.931998 4.700354 4.592695 4.334690 5.690290 5.282993 6.436222 6.271776 2.441087 1.412813 2.833456 0.000000 2.800713 4.770244 5.781219 3.695671 6.794486 5.458888 6.602459 5.771553 8.223673 5.999295 5.382897 4.881951 6.747409 5.933429 7.539896 7.199534 2.441778 2.838106 1.410438 2.460461 0.000000 1.828601 4.878794 6.077141 4.205695 6.242754 5.431742 6.351923 5.711221 7.601331 5.253385 5.466120 5.117998 6.708348 6.139236 7.512097 7.275628 2.794759 2.432747 2.429683 1.407668 1.409415 0.000000 5.482597 2.464387 2.029271 4.474341 2.831004 1.102062 2.199460 2.151503 4.256299 2.840410 3.819975 4.632895 4.752312 6.005726 6.102289 6.638367 3.930789 3.876513 4.231472 4.112634 4.452969 4.382161 0.000000 8.286177 4.184531 2.751054 6.887738 2.103825 2.177939 1.110393 2.781727 2.553654 3.401436 5.226597 6.520733 5.392007 7.686512 6.763840 7.797613 6.713236 6.524580 7.235607 6.870366 7.552533 7.367201 3.101905 0.000000 7.139618 4.556028 2.609638 6.936943 2.174192 2.161725 1.118072 3.483858 2.877879 2.727503 5.834449 6.914114 6.366469 8.223950 7.776100 8.608185 6.450437 6.258803 6.673941 6.281250 6.699291 6.497121 2.523082 1.790578 0.000000 8.165546 2.126161 2.672942 4.766404 3.652115 2.190434 2.984284 1.111860 4.640519 4.648116 2.773048 4.120572 2.863493 5.149193 4.219676 5.194955 5.086943 5.185284 5.899456 6.064624 6.687843 6.743010 3.057498 2.803851 3.918203 0.000000 7.112065 2.125862 3.429353 4.715717 2.514026 2.162507 2.614662 1.108481 3.648620 3.288912 2.754251 4.060993 2.894061 5.106224 4.241498 5.186130 4.650905 4.258666 5.609900 4.940969 6.146976 5.835830 2.634843 2.871900 3.678670 1.813277 0.000000 9.043889 5.636924 4.978376 8.305351 2.125167 4.028866 2.686505 4.238153 1.104862 3.404524 6.410516 7.743265 6.253909 8.750170 7.471121 8.637410 8.017216 7.452009 8.716426 7.636350 8.878458 8.355766 4.691150 2.307001 3.249105 4.367316 3.683003 0.000000 8.331766 6.278766 5.195504 8.775410 2.180467 4.305003 2.802891 5.016774 1.118812 2.795493 7.270751 8.473158 7.409513 9.615031 8.698023 9.722326 8.222116 7.605522 8.694314 7.471615 8.581908 7.978464 4.657346 2.936496 2.781404 5.408249 4.572261 1.799658 0.000000 8.222032 6.013616 5.847087 8.413048 2.121517 4.628896 3.406541 4.844033 1.104572 2.672905 6.733704 7.920519 6.676722 8.901713 7.819259 8.863786 7.892708 7.057442 8.604342 6.990175 8.553514 7.775074 4.926172 3.575911 3.872912 5.311739 4.050605 1.787654 1.797500 0.000000 4.819205 3.799249 4.069782 5.558006 2.137554 2.789042 2.749197 3.370178 3.407981 1.103481 4.812788 5.583344 5.511810 6.804604 6.747036 7.321527 4.686193 3.937554 5.139061 3.649592 4.926831 4.200935 2.201345 3.780158 3.067586 4.399138 3.039808 4.238429 3.831788 3.650228 0.000000 5.876152 5.161121 5.422597 7.050634 2.118867 4.076571 3.415640 4.461565 2.644128 1.104215 5.972782 6.857515 6.341536 7.930189 7.489128 8.219072 6.223997 5.251322 6.800626 4.870662 6.515889 5.579004 3.812369 4.210340 3.751178 5.343860 3.767681 3.643494 3.073042 2.387458 1.781538 0.000000 5.669374 5.293654 4.593482 7.235945 2.175571 3.569388 2.786962 4.542425 2.812321 1.118502 6.415468 7.291307 7.009694 8.540208 8.303942 8.999277 6.353558 5.682546 6.603464 5.215723 6.211401 5.507327 3.225034 3.737801 2.573970 5.384878 4.243127 3.827921 2.698592 3.147403 1.797916 1.799937 0.000000 8.199739 3.476333 0.992226 5.756880 4.086798 2.025436 2.695963 2.693863 5.006755 4.935544 4.615582 5.661150 5.143080 6.887373 6.477778 7.244705 5.845747 6.211982 6.115208 6.790286 6.704601 7.006742 2.867710 2.555613 2.936478 2.444376 3.603479 4.847181 5.306642 5.983086 4.764962 5.934346 5.190267 0.000000 8.775407 2.779669 4.899157 4.651902 4.831479 4.123715 4.801936 2.602278 5.686381 5.672981 2.182509 3.446215 1.093876 3.922593 2.174017 3.440507 5.229464 5.091517 6.429889 6.207433 7.346778 7.230929 4.668095 4.675831 5.873132 2.336541 2.426330 5.386318 6.694417 5.964585 5.353133 5.989827 6.663186 4.767645 0.000000 7.986255 4.540738 7.387447 2.608116 8.359471 6.944577 8.268399 5.862816 9.645754 8.411678 3.439128 2.151242 3.922756 1.094365 3.445507 2.196186 3.683270 4.174510 4.728558 5.496010 5.926514 6.228813 6.727674 8.644187 9.057567 6.143486 6.088465 9.754289 10.533613 9.835437 7.513632 8.699708 9.276803 7.716426 5.016620 0.000000 10.148122 4.659896 7.201310 5.327296 7.164158 6.507728 7.271275 4.978462 7.953596 7.851052 3.439948 3.912153 2.171727 3.437418 1.095332 2.178157 6.212139 6.110855 7.537607 7.379689 8.598850 8.510200 6.898771 7.155785 8.341532 4.729757 4.774762 7.640637 9.017210 8.042323 7.436134 7.986271 8.903051 7.074723 2.490536 4.359069 0.000000 9.847373 5.328116 8.215650 4.597099 8.662608 7.637050 8.714933 6.232876 9.700096 9.024611 3.937692 3.434318 3.447936 2.178511 2.181536 1.094429 5.654443 5.779835 6.903221 7.121051 8.058872 8.133255 7.728676 8.832689 9.687502 6.222494 6.218109 9.584773 10.720650 9.785077 8.347615 9.176815 10.034278 8.292686 4.345239 2.534752 2.517378 0.000000 4.974774 3.085549 5.750092 2.761895 5.385698 4.739117 5.727056 4.052562 6.693647 4.997699 2.884196 2.644347 3.759196 3.415117 4.327778 4.195159 2.183919 1.094221 3.450528 2.176776 3.932304 3.426488 4.188167 6.434113 6.432613 4.937211 3.862941 7.139371 7.495156 6.723993 4.060742 5.120474 5.853175 6.365856 4.410312 3.855872 5.248190 5.051576 0.000000 4.986073 4.276983 5.411550 2.575688 7.414492 5.468647 6.904399 5.527751 8.890737 7.022595 4.690860 3.965432 6.088087 4.937454 6.759560 6.280980 2.167237 3.440295 1.093380 3.926593 2.185540 3.430814 4.739839 7.641574 7.116921 6.169141 6.184765 9.317066 9.344473 9.371189 5.972098 7.688932 7.359055 6.173443 6.811080 4.840404 7.850291 7.102432 4.342001 0.000000 2.926180 4.796548 6.529563 4.663346 5.500757 5.451672 6.084301 5.401772 6.707185 4.477732 5.134859 5.015602 6.050720 5.865284 6.765210 6.694783 3.436391 2.180136 3.927402 1.093996 3.449072 2.177340 4.572034 7.046640 6.472667 6.479194 5.109283 7.480217 7.254170 6.601062 3.553171 4.404596 5.023695 7.341566 6.472360 6.131090 7.615919 7.503078 2.511728 5.020577 0.000000 2.930724 5.653523 6.248795 4.568989 7.510379 6.111277 7.216855 6.597338 8.912468 6.671341 6.344809 5.836078 7.732976 6.877972 8.544134 8.179952 3.436852 3.931684 2.179347 3.448772 1.093609 2.179081 5.095433 8.178606 7.164999 7.477930 7.046056 9.593881 9.162699 9.293963 5.647999 7.239492 6.725101 7.191513 8.313328 6.805553 9.612339 9.026427 5.025884 2.529255 4.348249 0.000000 C17H20ClNO3 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 0 301.6397999999998 AuxInfo=1/0/N:9,10,15,16,13,14,20,21,18,19,7,8,22,6,17,11,12,1,5,3,2,4/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3/rA:42ClOOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s2s6;s5;s5;s2;s4s11;s11;s12;s13;s14s15;s4;s17;s17;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2212748 0.2034263 0.1254704 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= 15576 NPrTT= 78336 LenC2= 13482 LenP2D= 41826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.48D-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= 253 253 253 253 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1398.58701082861 -1398.66735119277 -0.080340364162 -1398.88855094269 -0.221199749920 -1398.90130819490 -0.012757252210 -1398.92610706238 -0.024798867479 -1398.92887181657 -0.002764754193 -1398.92898435596 -0.000112539386 -1398.92900348276 -0.000019126803 -1398.92900776096 -0.000004278197 -1398.92918480450 -0.000177043546 -1398.92918521923 -0.000000414725 -1398.92918515101 0.000000068215 -1398.92918541852 -0.000000267505 -1398.92918543010 -0.000000011588 -1398.92918543085 -0.000000000748 -1398.92918543094 -0.000000000086 -1398.92918543097 -0.000000000031 -1398.92918543 17 1.393019799600e+03 -7.073745347053e+03 2.385993270910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419911. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.22D+02 8.11D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 9.03D+01 1.74D+00. 126 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.65D-01 1.38D-01. 126 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.37D-04 2.88D-03. 81 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 9.72D-08 3.20D-05. 9 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 9.81D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.90D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 597 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.568 -35.630 213.299 -19.811 -2.791 165.469 435.677 -65.092 353.073 -54.599 -13.555 318.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4443.100S 2017-11-17T05:05:05.000+01:00 -100.69602 -18.80184 -18.79812 -18.76375 -14.00285 -9.97418 -9.97149 -9.96828 -9.95976 -9.95868 -9.95812 -9.93136 -9.92041 -9.92024 -9.91866 -9.91634 -9.91541 -9.91484 -9.91443 -9.91349 -9.91182 -9.90989 -9.17504 -7.00076 -6.98703 -6.98684 -0.99005 -0.97182 -0.93223 -0.84599 -0.80458 -0.78363 -0.75493 -0.71626 -0.69537 -0.68797 -0.67838 -0.65565 -0.64467 -0.63520 -0.58168 -0.57669 -0.55956 -0.55095 -0.53316 -0.52648 -0.50190 -0.48137 -0.45597 -0.44532 -0.44166 -0.43235 -0.42766 -0.42680 -0.42051 -0.41714 -0.40530 -0.40035 -0.39392 -0.38869 -0.37586 -0.36093 -0.36028 -0.35411 -0.34715 -0.34586 -0.34419 -0.33891 -0.33240 -0.33129 -0.32849 -0.31927 -0.30907 -0.30544 -0.29570 -0.28367 -0.27305 -0.26320 -0.26284 -0.23580 -0.22864 -0.22671 -0.20215 -0.19097 -0.17361 -0.04776 -0.04533 -0.03442 -0.02956 -0.00899 0.03132 0.03412 0.05863 0.07375 0.08119 0.09166 0.09380 0.09627 0.10138 0.10337 0.10750 0.11779 0.12575 0.12713 0.13145 0.13785 0.14118 0.14652 0.14992 0.15200 0.15909 0.16266 0.16695 0.16974 0.17968 0.18020 0.18760 0.19653 0.20626 0.21121 0.21632 0.21835 0.22122 0.22606 0.23422 0.24006 0.24831 0.25163 0.26849 0.27225 0.27520 0.27995 0.28950 0.29807 0.30055 0.30412 0.31113 0.32190 0.32557 0.33848 0.34086 0.34612 0.34754 0.35102 0.35486 0.35987 0.36193 0.36432 0.36994 0.37497 0.37782 0.38273 0.38712 0.39123 0.39756 0.40111 0.40727 0.41110 0.41474 0.42523 0.43043 0.43515 0.43771 0.44896 0.45272 0.45790 0.46428 0.48074 0.48499 0.48864 0.49808 0.51105 0.52645 0.54415 0.56635 0.59392 0.60082 0.60989 0.61309 0.61700 0.62885 0.63848 0.64372 0.64886 0.66229 0.67145 0.69179 0.70431 0.70477 0.72089 0.73413 0.75848 0.79035 0.79132 0.81871 0.83418 0.84729 0.85522 0.88648 0.89608 0.90294 0.91560 0.92335 0.92506 0.93265 0.93934 0.95346 0.95726 0.96887 0.97497 1.00038 1.00570 1.03044 1.03780 1.04265 1.06351 1.07351 1.07814 1.08540 1.09627 1.11308 1.13027 1.13914 1.14949 1.16871 1.17645 1.18158 1.21489 1.22407 1.23643 1.27987 1.29523 1.29903 1.31245 1.37589 1.38537 1.45869 1.47932 1.48389 1.70920 1.80577 1.82890 5.88160 5.91229 5.91677 8.80840 22.25502 22.30092 22.47349 22.50088 22.52446 22.52952 22.56784 22.57533 22.58616 22.60285 22.61564 22.64122 22.64464 22.65909 22.68811 22.76368 22.76790 31.50974 41.50687 41.56859 41.58398 217.70929 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.072969 -0.255744 -0.419418 -0.297515 -0.106885 -0.143183 -0.383424 -0.296120 -0.606946 -0.620458 0.277189 0.142073 -0.337473 -0.336638 -0.239432 -0.230437 0.394033 -0.324626 -0.367378 -0.210221 -0.180566 -0.120083 0.253699 0.185801 0.226821 0.193503 0.255205 0.221805 0.195956 0.225400 0.241194 0.221799 0.199156 0.321155 0.250711 0.257973 0.226409 0.231376 0.260029 0.260971 0.251892 0.255367 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 Cl O O O N C C C C C C C C C C C C C C C C C -0.072969 -0.255744 -0.098263 -0.297515 -0.106885 0.110515 0.029198 0.152588 0.036215 0.041690 0.277189 0.142073 -0.086761 -0.078665 -0.013023 0.000939 0.394033 -0.064597 -0.106406 0.041671 0.074801 -0.120083 0.00000 1.73275514e+00 9.91971864e-01 -7.56614412e-01 2.53567580e+02 -3.56296481e+01 2.13299125e+02 -1.98107444e+01 -2.79144610e+00 1.65469136e+02 -6.8453 0.0006 0.0010 0.0010 4.6209 7.6202 11.9157 19.5022 27.7937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7334 19.4640 27.7379 39.1695 45.8226 60.8478 73.8529 93.3752 119.0608 126.6834 157.7979 166.0526 208.2198 215.6125 227.3152 237.6168 252.5092 265.6769 283.1067 302.4790 315.3794 333.5963 357.9893 366.6900 400.3794 413.7560 438.0543 459.2115 472.0889 487.4884 496.6096 510.5800 548.0961 582.5183 600.6502 621.7103 633.0680 690.3645 720.4690 743.6561 756.2183 790.6502 808.8711 819.9804 822.8359 840.7268 846.6459 858.4977 911.9444 926.4596 935.3441 950.7955 968.2387 986.3410 992.3503 1009.3297 1032.0432 1035.4698 1036.8756 1067.0030 1070.1408 1090.4382 1096.2231 1103.1616 1109.7322 1142.4509 1151.5123 1158.4614 1166.2915 1173.8700 1183.8488 1201.3880 1249.2278 1256.0827 1264.8985 1266.8360 1277.5876 1283.7390 1309.1445 1364.8083 1366.6274 1372.4704 1381.6436 1389.9360 1401.4158 1423.7007 1436.0628 1446.2162 1461.4159 1464.2740 1466.4036 1468.6216 1476.1053 1480.7190 1485.0182 1487.8115 1583.1808 1589.9094 1597.2285 1611.7011 2865.1376 2874.6847 2888.2748 2938.8388 2988.8619 3017.7775 3020.8180 3034.9174 3078.0219 3082.0418 3090.2095 3136.6637 3151.6131 3152.6431 3162.2532 3164.6175 3171.4915 3176.1735 3181.8061 3536.9692 6.0030 5.4641 4.2045 3.6642 3.0441 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