Gaussian 09 GINC-KIMIK2020 CBGUSER 000266858 EM64L-G09RevD.01 3-Mar-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 311.6577999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,10,16,9,7,8,6,17,15,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s6;s7;s8;s7;s8;s5s9;s10;s1s15s16;s11;s12;s13;s14;s18s20;s19s21;s9;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22304.inp" -scrdir="/scratch/" chk=000266858.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 000266858 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 23 17 5 5 6 7 8 15 9 10 11 13 12 14 15 24 16 25 18 26 19 27 20 28 21 29 17 17 30 22 31 23 32 22 33 23 34 35 36 1.7086 1.2196 1.2152 1.4214 1.4434 1.4418 1.4899 1.4089 1.4176 1.4067 1.4069 1.407 1.4075 1.3992 1.0971 1.3888 1.0931 1.3959 1.0895 1.396 1.0889 1.3959 1.0888 1.3954 1.0896 1.3992 1.4034 1.0933 1.3988 1.0904 1.3985 1.0904 1.3988 1.0905 1.3991 1.0904 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 2 2 3 4 4 9 4 4 11 4 4 12 6 6 15 6 6 16 7 7 18 8 8 19 7 7 20 8 8 21 5 5 9 10 10 17 1 1 15 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 3 15 15 9 10 10 11 13 13 12 14 14 15 24 24 16 25 25 18 26 26 19 27 27 20 28 28 21 29 29 9 17 17 17 30 30 15 16 16 22 31 31 23 32 32 22 33 33 23 34 34 20 35 35 21 36 36 120.4641 120.5492 118.9188 125.3359 116.6328 118.0242 120.3851 120.1469 119.4668 119.6244 119.7374 120.6343 120.1911 119.2484 120.5598 119.5171 120.8792 119.5971 120.2932 119.9089 119.7968 119.2116 120.4842 120.3039 119.2387 120.5933 120.1642 119.2027 120.6062 120.1898 119.2461 120.3929 120.361 117.603 121.6097 120.786 120.1904 120.2203 119.5871 121.3255 118.9416 119.728 120.5341 119.5472 119.9176 120.5511 119.5287 119.919 120.5355 119.5477 119.9165 120.5464 119.5541 119.8991 119.8797 120.0682 120.0521 119.8556 120.0842 120.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 2 2 3 3 4 4 10 10 4 4 9 9 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 6 6 24 24 6 6 25 25 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 5 5 9 9 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 9 10 9 10 11 13 11 13 12 14 12 14 9 17 9 17 15 24 15 24 16 25 16 25 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 5 17 5 17 17 30 17 30 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 1 16 1 16 1 15 1 15 20 35 20 35 21 36 21 36 18 35 18 35 19 36 19 36 -28.5846 151.0156 148.3863 -32.0135 136.2963 -44.4174 -40.7235 138.5628 -40.6382 139.6665 136.379 -43.3163 -31.9347 147.6355 147.1502 -33.2796 178.5538 -2.3886 -1.0491 178.0085 -179.7641 -0.1584 -0.1602 179.4455 179.3635 -0.8464 0.0837 179.8738 -179.72 -0.1293 -0.441 179.1496 179.8159 -0.8848 -0.4929 178.8064 179.8534 -0.1683 0.1593 -179.8624 -178.8819 1.5441 2.0483 -177.5257 0.8938 -179.6588 -178.7123 0.7351 0.2739 179.9002 -179.5166 0.1097 0.4118 -179.9847 -178.8906 0.7129 0.4458 -179.7593 -179.1466 0.6483 0.2602 -179.9787 -179.7181 0.043 -1.1885 179.6254 178.3682 -0.8179 -179.6176 -0.412 0.9316 -179.8628 -0.2706 179.6335 -179.8955 0.0086 0.0007 179.8559 -179.6012 0.254 -0.095 -179.9991 -179.8891 0.2068 -0.342 179.8028 179.8978 0.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 12218 LenP2D= 39121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.96D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.01087 0.01200 0.01210 0.01586 0.01704 0.01735 0.01757 0.01921 0.01991 0.02011 0.02018 0.02029 0.02055 0.02062 0.02072 0.02074 0.02085 0.02104 0.02105 0.02105 0.02108 0.02109 0.02116 0.02116 0.02125 0.02126 0.02127 0.02129 0.02145 0.02290 0.02580 0.09940 0.15398 0.15857 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16028 0.16124 0.18360 0.21044 0.22000 0.22001 0.22004 0.22021 0.23317 0.23499 0.23942 0.24700 0.24959 0.24997 0.24999 0.25003 0.25011 0.25211 0.28230 0.29471 0.32666 0.34029 0.34449 0.34524 0.34760 0.34771 0.34772 0.34786 0.34866 0.34880 0.34949 0.34976 0.35012 0.35036 0.37068 0.39105 0.39724 0.41237 0.41290 0.41364 0.41624 0.41631 0.42066 0.43551 0.44347 0.44832 0.44930 0.45038 0.45253 0.45718 0.45919 0.45956 0.46322 0.46563 0.51180 0.52936 0.73896 0.94842 RFO step: Lambda=-1.14631606D-07. 1 2 0.00078984 0.00000060 0.00000057 0.00000019 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 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 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 3.41643 2.44375 2.43112 2.68775 2.72808 2.72525 2.81074 2.67832 2.69487 2.68151 2.68315 2.68404 2.68298 2.66636 2.06474 2.65500 2.06614 2.66653 2.06872 2.66627 2.06941 2.66611 2.06949 2.66632 2.06875 2.67777 2.66807 2.06702 2.67321 2.07029 2.67370 2.07042 2.67356 2.07022 2.67363 2.07042 2.06926 2.06933 2.10347 2.10181 2.07783 2.16804 2.04442 2.07039 2.10851 2.11327 2.06140 2.09523 2.10246 2.08541 2.10372 2.09552 2.08387 2.10685 2.11482 2.06147 2.10734 2.09098 2.08486 2.09522 2.08646 2.10150 2.09650 2.08934 2.09729 2.09567 2.09029 2.09721 2.09573 2.08626 2.10119 2.02155 2.15024 2.11134 2.11432 2.09278 2.07598 2.16927 2.04844 2.06445 2.10364 2.08414 2.09531 2.10328 2.08406 2.09571 2.10291 2.08434 2.09587 2.10430 2.08375 2.09507 2.08339 2.10016 2.09964 2.08258 2.10030 2.10030 -0.53253 2.60692 2.59591 -0.54783 2.37751 -0.77781 -0.75111 2.37676 -0.74663 2.40873 2.38200 -0.74582 -0.50178 2.62907 2.61329 -0.53905 3.11642 -0.03585 -0.02310 3.10782 3.13556 -0.00633 -0.00812 3.13318 3.12708 -0.01658 -0.00093 3.13860 -3.13991 -0.00429 -0.01196 3.12366 -3.13992 -0.01015 -0.01201 3.11777 3.12779 -0.01288 -0.00019 -3.14086 -3.11822 0.03386 0.03373 -3.09737 0.02946 -3.12856 -3.11184 0.01333 0.01125 3.13823 -3.12827 -0.00129 0.01403 3.13840 -3.11569 0.00868 0.01470 -3.13952 -3.12090 0.00807 0.01053 3.14024 -3.13200 -0.00229 -0.05130 3.14032 3.07901 -0.01255 -3.11396 -0.01890 0.04390 3.13896 -0.00859 3.13238 -3.13547 0.00550 -0.00371 3.13459 -3.12797 0.01033 -0.00442 3.13780 -3.13330 0.00891 -0.00859 3.13629 -3.13822 0.00666 -0.00004 0.00001 -0.00010 -0.00007 0.00000 -0.00003 0.00009 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 -0.00006 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00011 -0.00011 0.00003 0.00004 0.00003 0.00028 0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00005 0.00000 0.00004 0.00000 0.00004 0.00000 0.00002 0.00008 0.00000 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00011 0.00003 -0.00013 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00010 0.00003 0.00006 -0.00001 -0.00005 -0.00005 0.00013 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00024 -0.00004 0.00001 -0.00002 0.00001 0.00021 0.00023 0.00029 0.00020 0.00007 -0.00003 -0.00018 -0.00009 -0.00008 0.00001 0.00005 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00000 0.00001 -0.00002 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0.00003 -0.00004 0.00005 -0.00008 0.00002 -0.00003 0.00000 -0.00007 -0.00005 0.00010 0.00001 0.00006 -0.00003 -0.00025 -0.00006 -0.00022 -0.00010 0.00006 -0.00003 0.00038 -0.00010 0.00011 -0.00002 -0.00007 -0.00001 -0.00003 -0.00009 0.00003 -0.00010 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00006 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00002 0.00008 0.00007 -0.00015 -0.00013 0.00011 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00006 0.00021 0.00005 -0.00026 0.00025 -0.00003 -0.00019 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00055 0.00051 0.00045 0.00042 -0.00073 -0.00061 -0.00064 -0.00051 0.00056 0.00028 0.00047 0.00018 0.00166 0.00215 0.00175 0.00224 0.00001 0.00003 0.00004 0.00006 0.00034 0.00002 0.00030 -0.00002 0.00009 0.00000 -0.00004 -0.00013 -0.00003 -0.00001 0.00010 0.00012 -0.00014 -0.00017 0.00014 0.00011 0.00020 0.00012 -0.00008 -0.00016 0.00026 -0.00022 0.00024 -0.00024 -0.00047 -0.00043 -0.00015 -0.00012 -0.00006 -0.00002 0.00003 0.00007 -0.00007 -0.00002 -0.00004 0.00001 -0.00006 -0.00001 -0.00008 -0.00003 -0.00004 0.00000 0.00004 0.00008 0.00040 -0.00046 0.00091 0.00006 -0.00052 0.00029 -0.00055 0.00025 0.00010 0.00006 0.00005 0.00002 -0.00005 0.00006 -0.00010 0.00001 -0.00004 0.00000 -0.00009 -0.00006 0.00011 0.00000 0.00006 -0.00005 3.41618 2.44369 2.43090 2.68765 2.72814 2.72522 2.81113 2.67823 2.69498 2.68149 2.68308 2.68402 2.68295 2.66627 2.06477 2.65490 2.06613 2.66652 2.06873 2.66626 2.06943 2.66613 2.06950 2.66632 2.06875 2.67777 2.66813 2.06708 2.67323 2.07029 2.67371 2.07042 2.67354 2.07023 2.67362 2.07043 2.06927 2.06933 2.10346 2.10176 2.07789 2.16808 2.04441 2.07037 2.10853 2.11327 2.06138 2.09524 2.10240 2.08547 2.10368 2.09555 2.08388 2.10693 2.11489 2.06132 2.10722 2.09110 2.08487 2.09520 2.08644 2.10155 2.09650 2.08931 2.09731 2.09565 2.09028 2.09723 2.09572 2.08628 2.10118 2.02153 2.15021 2.11140 2.11453 2.09283 2.07572 2.16952 2.04841 2.06426 2.10362 2.08417 2.09530 2.10327 2.08408 2.09571 2.10290 2.08436 2.09587 2.10430 2.08375 2.09507 2.08342 2.10014 2.09963 2.08258 2.10031 2.10030 -0.53198 2.60743 2.59636 -0.54741 2.37677 -0.77841 -0.75175 2.37625 -0.74607 2.40901 2.38246 -0.74564 -0.50012 2.63122 2.61504 -0.53682 3.11642 -0.03582 -0.02305 3.10788 3.13590 -0.00631 -0.00782 3.13317 3.12716 -0.01658 -0.00097 3.13848 -3.13994 -0.00430 -0.01186 3.12378 -3.14006 -0.01032 -0.01187 3.11788 3.12798 -0.01276 -0.00028 -3.14102 -3.11796 0.03364 0.03397 -3.09761 0.02899 -3.12899 -3.11199 0.01321 0.01119 3.13821 -3.12824 -0.00121 0.01396 3.13838 -3.11573 0.00869 0.01464 -3.13953 -3.12098 0.00804 0.01049 3.14024 -3.13196 -0.00221 -0.05090 3.13987 3.07992 -0.01250 -3.11448 -0.01862 0.04335 3.13921 -0.00849 3.13245 -3.13542 0.00552 -0.00376 3.13465 -3.12807 0.01034 -0.00445 3.13780 -3.13339 0.00886 -0.00848 3.13629 -3.13815 0.00662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000018 0.005322 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.716340e-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 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 23 17 5 5 6 7 8 15 9 10 11 13 12 14 15 24 16 25 18 26 19 27 20 28 21 29 17 17 30 22 31 23 32 22 33 23 34 35 36 1.8079 1.2932 1.2865 1.4223 1.4436 1.4421 1.4874 1.4173 1.4261 1.419 1.4199 1.4203 1.4198 1.411 1.0926 1.405 1.0934 1.4111 1.0947 1.4109 1.0951 1.4108 1.0951 1.411 1.0947 1.417 1.4119 1.0938 1.4146 1.0955 1.4149 1.0956 1.4148 1.0955 1.4148 1.0956 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 6 7 2 2 3 4 4 9 4 4 11 4 4 12 6 6 15 6 6 16 7 7 18 8 8 19 7 7 20 8 8 21 5 5 9 10 10 17 1 1 15 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 3 15 15 9 10 10 11 13 13 12 14 14 15 24 24 16 25 25 18 26 26 19 27 27 20 28 28 21 29 29 9 17 17 17 30 30 15 16 16 22 31 31 23 32 32 22 33 33 23 34 34 20 35 35 21 36 36 120.5201 120.4246 119.0512 124.2196 117.1368 118.6245 120.8089 121.0813 118.1096 120.0481 120.462 119.4853 120.5341 120.0645 119.3967 120.7139 121.1701 118.1133 120.7419 119.8045 119.4536 120.0471 119.5455 120.4073 120.1204 119.7102 120.1659 120.0732 119.7645 120.1614 120.0767 119.5339 120.3894 115.8265 123.1998 120.9708 121.1415 119.9072 118.9447 124.2901 117.367 118.2841 120.5298 119.4122 120.0527 120.5093 119.4077 120.0756 120.4881 119.4237 120.0842 120.5674 119.3902 120.0389 119.3695 120.3301 120.3004 119.3229 120.3386 120.3382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 8 6 6 8 8 6 6 7 7 2 2 3 3 4 4 10 10 4 4 9 9 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 6 6 24 24 6 6 25 25 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 5 5 9 9 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 9 10 9 10 11 13 11 13 12 14 12 14 9 17 9 17 15 24 15 24 16 25 16 25 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 5 17 5 17 17 30 17 30 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 1 16 1 16 1 15 1 15 20 35 20 35 21 36 21 36 18 35 18 35 19 36 19 -30.5119 149.3656 148.7344 -31.3881 136.221 -44.5651 -43.0355 136.1784 -42.7788 138.0101 136.4785 -42.7326 -28.7498 150.6344 149.7304 -30.8854 178.5577 -2.054 -1.3234 178.0649 179.6543 -0.3625 -0.465 179.5182 179.1683 -0.9498 -0.0532 179.8287 -179.9037 -0.2459 -0.6854 178.9723 -179.9042 -0.5813 -0.6879 178.635 179.209 -0.7378 -0.0111 -179.9579 -178.6608 1.9402 1.9326 -177.4664 1.6881 -179.2531 -178.2952 0.7636 0.6444 179.8071 -179.2365 -0.0737 0.8038 179.8171 -178.5161 0.4973 0.8422 -179.8811 -178.8142 0.4625 0.6036 179.9223 -179.4502 -0.1314 -2.9391 179.9271 176.4145 -0.7193 -178.4168 -1.0832 2.5154 179.8491 -0.4919 179.4724 -179.6493 0.315 -0.2127 179.5989 -179.2195 0.5921 -0.253 179.7827 -179.5248 0.5108 -0.4922 179.6962 -179.8066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.6577999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,10,16,9,7,8,6,17,15,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s6;s7;s8;s7;s8;s5s9;s10;s1s15s16;s11;s12;s13;s14;s18s20;s19s21;s9;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.181114 0.000000 2.783860 2.162961 0.000000 5.939275 5.074172 5.922636 0.000000 3.074398 1.219623 1.215154 4.926628 0.000000 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-757.2648 -78.9829 97.2621 158.7152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6577999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,10,16,9,7,8,6,17,15,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s6;s7;s8;s7;s8;s5s9;s10;s1s15s16;s11;s12;s13;s14;s18s20;s19s21;s9;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.449388 0.000000 2.962866 2.280037 0.000000 6.091485 5.045732 6.010348 0.000000 3.260268 1.293179 1.286496 4.922545 0.000000 4.669511 4.162393 4.790657 1.422295 3.779310 0.000000 6.956747 5.083718 6.283615 1.443639 5.190542 2.488472 0.000000 6.914240 6.294081 7.248317 1.442139 6.161247 2.485982 2.487124 0.000000 4.159061 2.760604 3.571443 2.469131 2.455953 1.417308 2.953322 3.728528 0.000000 4.086789 4.982117 5.073749 2.480081 4.295358 1.426064 3.743481 2.964835 2.438649 0.000000 8.138722 5.767448 7.305023 2.479744 6.134812 3.668398 1.418995 2.997045 4.028665 4.932762 0.000000 6.835854 6.556171 7.519693 2.485640 6.423821 3.019223 3.679015 1.420331 4.175549 3.152020 4.019952 0.000000 6.927386 5.007428 5.934524 2.485643 5.019105 3.031497 1.419861 3.676239 3.161005 4.196236 2.452121 4.926063 0.000000 8.110440 7.511579 8.427586 2.479317 7.379142 3.675885 2.995361 1.419770 4.924715 4.056090 3.260786 2.452089 4.015147 0.000000 2.857098 2.374711 2.387630 3.760711 1.487382 2.458129 4.336228 4.903419 1.410975 2.810371 5.433825 5.147688 4.348422 6.131226 0.000000 2.758379 4.768813 4.326155 3.764238 3.821301 2.460877 4.907523 4.343867 2.812361 1.404964 6.127302 4.342224 5.158082 5.456559 2.428446 0.000000 1.807898 3.639925 2.945342 4.286635 2.555066 2.864364 5.169122 5.171212 2.461006 2.453372 6.360490 5.233257 5.239832 6.373500 1.417017 1.411882 0.000000 9.134193 6.311885 7.927570 3.770834 6.816656 4.857529 2.451487 4.358659 4.990365 6.169831 1.411065 5.419383 2.824424 4.398776 6.341748 7.301615 7.398317 0.000000 7.957893 7.932444 8.871737 3.774892 7.796954 4.386485 4.854120 2.453434 5.580183 4.311570 4.993694 1.410929 6.119236 2.825349 6.501763 5.435667 6.455527 6.326781 0.000000 8.071113 5.615694 6.680293 3.774907 5.825837 4.395426 2.452369 4.851926 4.315718 5.599615 2.825346 6.120240 1.410842 4.988694 5.436073 6.509823 6.458076 2.442502 7.247564 0.000000 9.077669 8.734379 9.652486 3.770273 8.599027 4.862175 4.357599 2.452428 6.159316 5.013796 4.400351 2.824104 5.414629 1.410953 7.304428 6.364239 7.411151 5.473049 2.442176 6.321972 0.000000 9.110743 6.245662 7.651091 4.283825 6.683948 5.159165 2.840221 5.135637 5.115822 6.457349 2.453607 6.334523 2.453062 5.155468 6.348919 7.473792 7.447673 1.414604 7.344828 1.414786 6.354057 0.000000 9.017025 8.928919 9.858612 4.284147 8.791113 5.157798 5.136907 2.842041 6.442661 5.126840 5.159818 2.453462 6.332099 2.454161 7.472143 6.362176 7.454464 6.357514 1.414861 7.342945 1.414824 7.361642 0.000000 5.008718 2.404140 3.802292 2.726676 2.601280 2.192164 2.698986 4.061735 1.092613 3.443010 3.534782 4.616152 2.847898 5.175398 2.153498 3.903978 3.434183 4.297433 6.019395 3.745059 6.454981 4.391048 6.821676 0.000000 4.920238 6.050155 6.144820 2.717167 5.388484 2.186106 4.062326 2.687974 3.433688 1.093357 5.169638 2.809061 4.626366 3.548853 3.903538 2.163339 3.436593 6.453989 3.715146 6.030700 4.307592 6.827198 4.383291 4.358271 0.000000 8.416136 6.174036 7.805007 2.698172 6.576679 3.928293 2.178067 2.761279 4.419138 5.084421 1.094722 3.489732 3.442676 3.069219 5.806915 6.315673 6.645986 2.180189 4.304704 3.920038 3.962769 3.446635 4.512035 4.016354 5.219524 0.000000 6.111388 5.859404 6.834077 2.711437 5.737316 2.794790 3.958517 2.181351 3.714014 2.902626 4.371139 1.095086 5.155289 3.444201 4.520127 3.857758 4.594821 5.769981 2.177790 6.380771 3.919019 6.648304 3.445212 4.204643 2.855973 3.870939 0.000000 6.217851 4.879168 5.381740 2.711359 4.623972 2.815124 2.181550 3.955789 2.928291 3.739342 3.444358 5.153864 1.095129 4.368404 3.878186 4.537258 4.610733 3.919452 6.378700 2.177698 5.766658 3.444939 6.645938 2.910693 4.221850 4.346876 5.318290 0.000000 8.422066 7.625323 8.500589 2.698164 7.498225 3.943158 2.756662 2.178650 5.082808 4.457462 3.063913 3.442859 3.482830 1.094736 6.325491 5.838786 6.666091 3.954946 3.920071 4.296032 2.179908 4.502245 3.446986 5.232759 4.046735 3.192901 4.346989 3.869060 0.000000 2.847652 5.734421 5.031217 4.645934 4.712351 3.450217 5.860415 5.006705 3.906156 2.168600 7.078787 4.863294 6.113457 6.016596 3.418816 1.093818 2.164408 8.285495 5.758712 7.478838 6.765379 8.468199 6.657617 4.997621 2.487998 7.215657 4.420481 5.438150 6.449587 0.000000 10.070029 7.057726 8.820920 4.647609 7.678792 5.782444 3.440539 5.037825 5.911039 7.088538 2.170178 5.965187 3.919955 4.986969 7.261364 8.240713 8.339791 1.095549 6.727353 3.437725 5.870476 2.180267 6.692074 5.171432 7.331741 2.503186 6.334121 5.014985 4.613926 9.220104 0.000000 8.163049 8.343996 9.267767 4.653148 8.213054 5.071667 5.784701 3.442358 6.167736 4.868590 5.891499 2.170065 7.067956 3.920924 6.951249 5.808753 6.807281 7.228846 1.095618 8.214043 3.437735 8.292627 2.180802 6.641452 4.310003 5.127318 2.499214 7.302116 5.015646 6.023980 7.573605 0.000000 8.303138 5.929443 6.745680 4.653170 6.064652 5.083869 3.441456 5.782626 4.880572 6.189520 3.920841 7.068436 2.170075 5.887544 5.815309 6.962416 6.813793 3.437871 8.213665 1.095515 7.224778 2.180742 8.290851 4.347598 6.658038 5.015529 7.303616 2.499287 5.121028 7.899220 4.347310 9.187425 0.000000 10.024265 9.666568 10.563960 4.646908 9.531545 5.790679 5.035232 3.441353 7.080738 5.941187 4.986244 3.919709 5.958864 2.169899 8.247078 7.291022 8.357928 5.867405 3.437527 6.720084 1.095621 6.685530 2.180378 7.335291 5.192502 4.619847 5.014615 6.330435 2.502454 7.655883 6.187011 4.347351 7.567555 0.000000 10.031666 6.954207 8.376374 5.378830 7.469481 6.228555 3.935223 6.202677 6.098703 7.528387 3.445837 7.395238 3.445218 6.139272 7.272533 8.509296 8.416861 2.182790 8.365278 2.182637 7.276555 1.095006 8.321065 5.310286 7.907658 4.351887 7.713881 4.349449 5.429705 9.508891 2.516215 9.310939 2.516421 7.515978 0.000000 9.926151 9.974642 10.895458 5.379183 9.836060 6.227657 6.203405 3.937081 7.513775 6.110421 6.142593 3.445827 7.392363 3.446326 8.508489 7.288058 8.425533 7.278800 2.183140 8.362575 2.183104 8.319955 1.095040 7.900691 5.305106 5.438356 4.349988 7.711510 4.352064 7.487096 7.521304 2.517056 9.308488 2.516398 9.241391 0.000000 0.3268565 0.1615853 0.1173830 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 12170 LenP2D= 38896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1411.82462839376 -1411.58697882366 0.237649570096 -1405.22596488901 6.361013934654 -1411.96399393047 -6.738029041461 -1410.82304015672 1.140953773750 -1412.25849493356 -1.435454776835 -1412.27778200569 -0.019287072138 -1412.28541233828 -0.007630332589 -1412.28599658656 -0.000584248274 -1412.28626444851 -0.000267861948 -1412.28632196493 -0.000057516422 -1412.28632853616 -0.000006571229 -1412.28644957706 -0.000121040906 -1412.28644956368 0.000000013388 -1412.28644963624 -0.000000072564 -1412.28644993339 -0.000000297156 -1412.28645003655 -0.000000103157 -1412.28645005383 -0.000000017279 -1412.28645005436 -0.000000000533 -1412.28645005444 -0.000000000076 -1412.28645005431 0.000000000127 -1412.28645005 21 1.407633166174e+03 -7.144539131212e+03 2.407776358133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07058694e+00 -1.05939003e+00 -8.50053313e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051333917 -0.012148241 -0.007445349 0.039744376 0.028790294 0.085082600 -0.083906376 0.033825447 -0.038537497 0.001653823 0.000291420 0.001687749 0.042777441 -0.049112352 -0.036542720 0.011880098 0.000475708 0.000199729 -0.007856449 -0.015277999 -0.003460795 -0.009757983 0.014611406 0.000697566 0.002875816 0.005026030 0.005875132 0.007402080 -0.003089852 -0.003468235 0.000937032 -0.004511134 0.002319133 -0.003698511 0.000202736 0.002769266 -0.002748521 -0.000159187 -0.002979098 0.000941758 0.004455431 -0.002178198 0.008609173 -0.000761776 -0.001508120 -0.002985343 -0.004730664 -0.002372904 0.023077986 0.002462505 -0.000722332 0.009000160 0.000152924 0.006684699 -0.004092328 -0.009737405 0.004578008 -0.004500934 0.009354629 -0.005117466 0.009932616 0.000865005 -0.005309208 0.005610839 0.010425478 0.002423034 0.006958906 -0.009830294 -0.001330131 -0.002184140 -0.002007979 -0.001413027 0.000278720 0.000450559 0.000075082 -0.000072852 -0.003144822 0.000914168 -0.003133186 0.000989093 0.001838736 -0.002725673 -0.001259384 -0.002416804 -0.000271879 0.003017363 -0.001063905 -0.001043089 0.000180292 0.000003800 0.002606211 0.000164814 0.002484853 -0.000899593 -0.003036892 0.001836624 -0.000916281 0.002856288 -0.001859711 0.002956278 0.000101086 -0.002115609 0.002156230 0.004098706 0.000832190 0.002727512 -0.003989236 -0.000461261 0.085082600 0.016765304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.30862931503 -1412.30865994968 -0.000030634649 -1412.30865858809 0.000001361590 -1412.30866002859 -0.000001440495 -1412.30866023380 -0.000000205212 -1412.30866030089 -0.000000067093 -1412.30866030745 -0.000000006555 -1412.30866030781 -0.000000000362 -1412.30866030778 0.000000000027 -1412.30866030778 0.000000000005 -1412.30866031 10 1.406346571158e+03 -7.089674801833e+03 2.381169944353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.47135 -0.04126 -1.73716 1.20751 0.06891 -0.40249 0.02944 0.00022 0.00279 -0.00575 -0.01103 -0.05313 0.05273 0.05025 -0.08020 0.01691 0.12024 -0.02191 0.03719 0.00158 0.00567 -0.00097 0.00121 -0.00107 -0.00711 -0.00976 0.01194 -0.04438 0.01351 -0.00281 -0.01507 -0.00145 -0.00188 -0.00209 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97496 1.00969 1.09624 0.91915 1.78137 1.80321 1.80254 0.22893 0.22709 0.22742 0.65209 0.93146 0.91963 0.54415 0.93750 0.94974 1.13277 0.85882 0.99225 0.93043 1.20473 1.15417 0.92420 0.38120 0.38296 0.23732 1.13279 0.85878 0.99501 0.92993 0.91619 1.13128 1.23065 0.21875 0.36780 0.39414 1.15905 0.83109 0.80177 0.77910 0.94065 0.95551 1.21354 0.10152 0.11963 0.45079 1.15966 0.83049 0.89303 0.65294 0.96364 0.98087 0.96395 0.14213 0.25795 0.15400 1.17437 0.81404 0.76189 0.34361 0.82610 0.89238 0.85819 -0.08253 0.03715 -0.02511 1.17439 0.81403 0.76049 0.36211 0.86976 0.83293 0.86616 0.05709 -0.08509 0.00450 1.17439 0.81403 0.76067 0.36032 0.87398 0.84443 0.84990 -0.00695 -0.07336 0.06019 1.17431 0.81395 0.74961 0.58244 0.89969 0.89096 0.84479 0.11707 0.22892 0.20900 1.17436 0.81402 0.75348 0.54977 0.92427 0.87198 0.82399 0.09942 0.19437 0.18868 1.17437 0.81404 0.75254 0.53847 0.85718 0.93632 0.82651 0.14506 0.14184 0.18211 1.17436 0.81405 0.75142 0.53541 0.90231 0.90139 0.81826 0.20982 0.04611 0.22444 1.17436 0.81404 0.75163 0.53474 0.87461 0.90593 0.84094 0.21629 0.03706 0.22417 1.17437 0.81404 0.75231 0.53909 0.87750 0.93410 0.80841 0.10822 0.15749 0.20597 1.17436 0.81391 0.76193 0.35634 0.90229 0.83012 0.84603 -0.26341 -0.02225 0.03159 1.17438 0.81406 0.75408 0.52734 0.91770 0.86415 0.83467 -0.02430 0.14150 0.16691 1.17441 0.81394 0.73507 0.74484 0.77758 0.89752 0.87737 -0.02448 0.18171 0.19780 1.17442 0.81414 0.75631 0.52760 0.85917 0.90441 0.83900 0.18992 -0.04531 0.18640 1.17442 0.81414 0.75594 0.52836 0.87086 0.92154 0.81019 0.03038 0.12431 0.17912 1.17442 0.81414 0.75617 0.52863 0.84476 0.92435 0.83347 0.08204 0.10620 0.14279 1.17442 0.81414 0.75619 0.52732 0.88974 0.90063 0.81214 0.17182 -0.03952 0.19988 1.17441 0.81418 0.75447 0.54021 0.84858 0.92671 0.82922 0.12675 0.11246 0.12365 1.17441 0.81418 0.75406 0.54000 0.87678 0.91907 0.80921 0.10170 0.10557 0.15858 0.50416 0.17698 0.51190 0.20722 0.51369 0.22062 0.51420 0.21894 0.51431 0.22163 0.51362 0.21973 0.51029 0.22762 0.51533 0.25359 0.51537 0.25266 0.51522 0.25223 0.51536 0.25361 0.51509 0.25096 0.51515 0.25118 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 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.026998 -0.198841 -0.175329 -0.352651 0.001331 0.399902 0.343647 0.342396 -0.510748 -0.394336 -0.368445 -0.377577 -0.373783 -0.371498 0.569099 -0.170502 -0.375760 -0.206062 -0.209272 -0.206972 -0.206756 -0.250637 -0.253561 0.318855 0.280882 0.265683 0.266858 0.264062 0.266647 0.262099 0.231084 0.231974 0.232548 0.231031 0.233957 0.233679 0.00000 2.29234183e+00 -1.15699388e+00 -9.40254046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8266 -2.9408 -2.3899 6.9504 -153.2402 -128.6106 -142.1450 12.7232 7.9039 -4.2155 -11.9083 12.7214 -0.8131 12.7232 7.9039 -4.2155 236.3689 -46.6189 -2.6767 90.8940 -72.1054 -21.3244 47.5761 -25.3188 -12.2724 27.2980 -7608.6968 -3277.4815 -857.6849 507.0238 145.9893 345.1180 -444.8121 134.3461 -409.6423 -1785.9695 -1336.4103 -777.1438 -83.0262 99.2405 159.7820 0 -1412.3086603 3.103E-9 3.622E-5 -8.8535119,9.4580161,-0.6045042,9.4593635,5.8763731,-3.1341081 C01 [X(C18H13Cl1N2O2)] 2.2923418 -1.1569939 -0.940254 @ 0.000038900 0.000020374 -0.000016023 0.000005317 0.000018913 0.000001396 0.000084128 -0.000040656 0.000023256 -0.000040839 -0.000021045 -0.000017064 -0.000153757 0.000091750 -0.000003366 0.000049728 0.000057747 0.000042302 0.000011105 0.000029612 0.000002604 -0.000002847 0.000013842 0.000007111 -0.000026569 -0.000011401 -0.000032035 -0.000034263 -0.000063631 -0.000025235 -0.000002258 0.000019581 -0.000004642 0.000006691 -0.000004445 -0.000017492 0.000011719 -0.000022235 0.000009404 -0.000004928 -0.000017600 0.000013832 0.000145875 -0.000133379 -0.000081038 0.000106481 0.000045218 0.000011409 -0.000101575 0.000029136 0.000057322 -0.000007401 -0.000008989 0.000002466 -0.000008538 0.000009064 0.000005574 0.000011529 0.000002727 0.000002938 -0.000012495 -0.000007764 0.000006030 -0.000011645 -0.000010898 -0.000011534 0.000001434 0.000012260 0.000008328 -0.000012389 0.000013419 0.000006779 -0.000007924 -0.000006982 0.000004178 -0.000006035 -0.000005027 0.000001919 -0.000010709 0.000006291 0.000003236 -0.000003035 -0.000005217 -0.000002775 0.000000239 -0.000001952 -0.000000048 -0.000026215 -0.000004435 -0.000010273 -0.000001731 0.000002493 -0.000000794 -0.000003335 0.000001122 0.000004959 0.000002854 -0.000002100 -0.000003080 0.000000825 -0.000003067 0.000006686 0.000003534 0.000000240 -0.000003214 -0.000001871 -0.000002966 0.000006880 311.6577999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,10,16,9,7,8,6,17,15,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s6;s7;s8;s7;s8;s5s9;s10;s1s15s16;s11;s12;s13;s14;s18s20;s19s21;s9;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000266858 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6577999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,10,16,9,7,8,6,17,15,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s6;s7;s8;s7;s8;s5s9;s10;s1s15s16;s11;s12;s13;s14;s18s20;s19s21;s9;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22994.inp" -scrdir="/scratch/" chk=000266858-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 000266858 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000053 0.089991 0.028524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.576635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.8496621029 264 616 264 84 84 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 36 36 36 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 0 311.6577999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,10,16,9,7,8,6,17,15,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s6;s7;s8;s7;s8;s5s9;s10;s1s15s16;s11;s12;s13;s14;s18s20;s19s21;s9;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.449387 0.000000 2.962866 2.280037 0.000000 6.091485 5.045732 6.010347 0.000000 3.260268 1.293179 1.286496 4.922544 0.000000 4.669512 4.162393 4.790656 1.422295 3.779310 0.000000 6.956747 5.083719 6.283615 1.443638 5.190542 2.488471 0.000000 6.914240 6.294081 7.248316 1.442140 6.161247 2.485982 2.487124 0.000000 4.159061 2.760604 3.571443 2.469131 2.455953 1.417307 2.953322 3.728528 0.000000 4.086790 4.982117 5.073749 2.480081 4.295358 1.426064 3.743481 2.964835 2.438649 0.000000 8.138722 5.767448 7.305022 2.479744 6.134811 3.668398 1.418995 2.997045 4.028665 4.932762 0.000000 6.835855 6.556171 7.519693 2.485640 6.423822 3.019223 3.679015 1.420332 4.175549 3.152020 4.019952 0.000000 6.927386 5.007427 5.934523 2.485643 5.019104 3.031497 1.419861 3.676239 3.161005 4.196236 2.452121 4.926063 0.000000 8.110440 7.511579 8.427586 2.479318 7.379141 3.675886 2.995361 1.419770 4.924715 4.056090 3.260786 2.452089 4.015148 0.000000 2.857098 2.374710 2.387630 3.760710 1.487382 2.458129 4.336228 4.903418 1.410975 2.810371 5.433825 5.147688 4.348422 6.131226 0.000000 2.758380 4.768813 4.326154 3.764238 3.821301 2.460878 4.907523 4.343867 2.812361 1.404964 6.127302 4.342224 5.158082 5.456559 2.428446 0.000000 1.807899 3.639925 2.945342 4.286634 2.555066 2.864365 5.169122 5.171212 2.461006 2.453372 6.360490 5.233258 5.239831 6.373501 1.417017 1.411882 0.000000 9.134193 6.311884 7.927570 3.770834 6.816655 4.857528 2.451487 4.358659 4.990365 6.169831 1.411065 5.419383 2.824424 4.398777 6.341747 7.301615 7.398317 0.000000 7.957894 7.932444 8.871737 3.774892 7.796954 4.386485 4.854120 2.453434 5.580183 4.311569 4.993694 1.410929 6.119236 2.825348 6.501762 5.435667 6.455527 6.326781 0.000000 8.071113 5.615694 6.680292 3.774907 5.825836 4.395425 2.452369 4.851926 4.315718 5.599615 2.825347 6.120241 1.410842 4.988694 5.436073 6.509824 6.458075 2.442502 7.247564 0.000000 9.077669 8.734379 9.652486 3.770274 8.599027 4.862175 4.357598 2.452429 6.159316 5.013796 4.400351 2.824104 5.414630 1.410953 7.304428 6.364239 7.411152 5.473050 2.442176 6.321972 0.000000 9.110744 6.245662 7.651090 4.283825 6.683947 5.159165 2.840221 5.135637 5.115822 6.457349 2.453608 6.334523 2.453062 5.155468 6.348919 7.473792 7.447673 1.414604 7.344828 1.414786 6.354057 0.000000 9.017025 8.928918 9.858611 4.284147 8.791113 5.157797 5.136906 2.842041 6.442661 5.126839 5.159818 2.453462 6.332099 2.454160 7.472142 6.362176 7.454464 6.357514 1.414860 7.342945 1.414824 7.361641 0.000000 5.008719 2.404140 3.802292 2.726675 2.601279 2.192163 2.698986 4.061735 1.092613 3.443010 3.534781 4.616153 2.847897 5.175398 2.153498 3.903978 3.434184 4.297432 6.019395 3.745058 6.454981 4.391047 6.821676 0.000000 4.920239 6.050155 6.144820 2.717167 5.388484 2.186106 4.062326 2.687974 3.433688 1.093356 5.169638 2.809061 4.626366 3.548853 3.903538 2.163339 3.436593 6.453989 3.715146 6.030700 4.307592 6.827198 4.383290 4.358271 0.000000 8.416136 6.174036 7.805007 2.698172 6.576679 3.928292 2.178066 2.761279 4.419138 5.084421 1.094721 3.489732 3.442676 3.069220 5.806915 6.315674 6.645986 2.180189 4.304704 3.920037 3.962769 3.446635 4.512035 4.016354 5.219524 0.000000 6.111388 5.859403 6.834077 2.711436 5.737316 2.794790 3.958516 2.181350 3.714013 2.902625 4.371138 1.095086 5.155288 3.444200 4.520127 3.857759 4.594821 5.769980 2.177790 6.380770 3.919019 6.648304 3.445211 4.204643 2.855973 3.870939 0.000000 6.217851 4.879168 5.381740 2.711359 4.623971 2.815123 2.181550 3.955788 2.928291 3.739342 3.444358 5.153864 1.095129 4.368404 3.878186 4.537258 4.610732 3.919452 6.378699 2.177698 5.766658 3.444939 6.645937 2.910692 4.221850 4.346875 5.318289 0.000000 8.422066 7.625323 8.500589 2.698165 7.498225 3.943158 2.756662 2.178650 5.082808 4.457461 3.063914 3.442859 3.482831 1.094736 6.325490 5.838786 6.666091 3.954947 3.920071 4.296032 2.179908 4.502245 3.446985 5.232759 4.046734 3.192901 4.346988 3.869060 0.000000 2.847653 5.734421 5.031217 4.645934 4.712351 3.450218 5.860416 5.006705 3.906155 2.168600 7.078787 4.863294 6.113457 6.016596 3.418817 1.093818 2.164409 8.285495 5.758712 7.478839 6.765379 8.468199 6.657616 4.997622 2.487998 7.215657 4.420481 5.438150 6.449586 0.000000 10.070029 7.057726 8.820919 4.647609 7.678792 5.782443 3.440539 5.037825 5.911039 7.088538 2.170178 5.965187 3.919955 4.986970 7.261364 8.240713 8.339791 1.095549 6.727353 3.437724 5.870476 2.180267 6.692074 5.171432 7.331741 2.503185 6.334121 5.014985 4.613926 9.220104 0.000000 8.163049 8.343995 9.267767 4.653148 8.213054 5.071667 5.784701 3.442358 6.167735 4.868590 5.891498 2.170065 7.067956 3.920924 6.951249 5.808753 6.807282 7.228845 1.095619 8.214042 3.437735 8.292627 2.180802 6.641452 4.310003 5.127318 2.499214 7.302115 5.015645 6.023980 7.573605 0.000000 8.303138 5.929443 6.745679 4.653170 6.064651 5.083868 3.441456 5.782626 4.880572 6.189520 3.920842 7.068437 2.170075 5.887544 5.815309 6.962416 6.813792 3.437870 8.213665 1.095515 7.224778 2.180742 8.290850 4.347597 6.658038 5.015529 7.303615 2.499286 5.121029 7.899221 4.347310 9.187425 0.000000 10.024265 9.666568 10.563959 4.646908 9.531545 5.790679 5.035232 3.441353 7.080738 5.941186 4.986244 3.919709 5.958864 2.169898 8.247078 7.291022 8.357928 5.867406 3.437526 6.720084 1.095621 6.685530 2.180377 7.335291 5.192501 4.619847 5.014615 6.330435 2.502454 7.655882 6.187011 4.347351 7.567555 0.000000 10.031666 6.954207 8.376374 5.378831 7.469481 6.228554 3.935223 6.202678 6.098703 7.528388 3.445837 7.395239 3.445218 6.139273 7.272534 8.509296 8.416861 2.182791 8.365278 2.182637 7.276555 1.095006 8.321065 5.310286 7.907659 4.351887 7.713880 4.349448 5.429706 9.508891 2.516215 9.310939 2.516421 7.515979 0.000000 9.926151 9.974642 10.895458 5.379183 9.836059 6.227657 6.203404 3.937081 7.513774 6.110420 6.142593 3.445827 7.392363 3.446326 8.508488 7.288058 8.425533 7.278800 2.183140 8.362575 2.183104 8.319954 1.095040 7.900691 5.305106 5.438356 4.349988 7.711509 4.352064 7.487096 7.521303 2.517055 9.308487 2.516398 9.241391 0.000000 C18H13ClN2O2 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 0 311.6577999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,10,16,9,7,8,6,17,15,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s4;s6;s6;s7;s8;s7;s8;s5s9;s10;s1s15s16;s11;s12;s13;s14;s18s20;s19s21;s9;s10;s11;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3268565 0.1615853 0.1173830 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= 14196 NPrTT= 72911 LenC2= 12170 LenP2D= 38896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1411.84147448814 -1411.94722506928 -0.105750581143 -1403.34093778891 8.606287280367 -1411.88809533784 -8.547157548929 -1410.88525981393 1.002835523914 -1412.27577420250 -1.390514388578 -1412.22189828410 0.053875918409 -1412.23032401865 -0.008425734555 -1412.30677834437 -0.076454325720 -1412.30809645798 -0.001318113613 -1412.30832837234 -0.000231914360 -1412.30835315937 -0.000024787023 -1412.30835847574 -0.000005316373 -1412.30867856903 -0.000320093295 -1412.30867480575 0.000003763286 -1412.30867965841 -0.000004852666 -1412.30868021463 -0.000000556221 -1412.30868057229 -0.000000357656 -1412.30868068574 -0.000000113444 -1412.30868069844 -0.000000012700 -1412.30868069882 -0.000000000382 -1412.30868069892 -0.000000000103 -1412.30868069888 0.000000000042 -1412.30868070 23 1.406346381904e+03 -7.089674594734e+03 2.381169870028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133173. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 8.77D+02 1.52D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 6.30D+02 9.93D+00. 108 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.07D+00 1.84D-01. 108 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 4.57D-03 7.75D-03. 92 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.03D-06 5.87D-05. 22 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.02D-10 9.82D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.84D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.548 0.561 270.177 11.200 -1.005 143.317 623.514 18.613 533.345 57.031 17.789 312.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3899.500S Sat Mar 3 11:48:21 2018 -100.71888 -18.80378 -18.80131 -14.21417 -14.05630 -9.99279 -9.98909 -9.98160 -9.96593 -9.96430 -9.94365 -9.94074 -9.93936 -9.92339 -9.92292 -9.92225 -9.92134 -9.92118 -9.92090 -9.92068 -9.91972 -9.91946 -9.91751 -9.19772 -7.02406 -7.00978 -7.00874 -1.11264 -0.95676 -0.90710 -0.83770 -0.79386 -0.78985 -0.77539 -0.74779 -0.70862 -0.70171 -0.69061 -0.68924 -0.66276 -0.64636 -0.59280 -0.58349 -0.56906 -0.55989 -0.55464 -0.52879 -0.50451 -0.50073 -0.47655 -0.46985 -0.46392 -0.45741 -0.44846 -0.44365 -0.43182 -0.42336 -0.41797 -0.41241 -0.40380 -0.40069 -0.39165 -0.38902 -0.37454 -0.37184 -0.35567 -0.34923 -0.34306 -0.33585 -0.32909 -0.32338 -0.31745 -0.31641 -0.28880 -0.28312 -0.26992 -0.26671 -0.25376 -0.24974 -0.24782 -0.24355 -0.23817 -0.23394 -0.18409 -0.13711 -0.07368 -0.06766 -0.06233 -0.05233 -0.04657 -0.03440 -0.02541 0.06150 0.06448 0.07369 0.08253 0.08373 0.09245 0.09926 0.11675 0.12049 0.12083 0.12465 0.12638 0.12964 0.13247 0.13795 0.14072 0.14461 0.14698 0.14927 0.16859 0.17803 0.18941 0.19831 0.20679 0.21000 0.21816 0.22615 0.22806 0.24087 0.24618 0.25264 0.25605 0.25945 0.26495 0.27322 0.27833 0.28330 0.29082 0.30518 0.30636 0.31085 0.31619 0.31836 0.32604 0.32824 0.33054 0.34402 0.34458 0.34781 0.34920 0.35431 0.35798 0.36373 0.36520 0.37164 0.37365 0.38163 0.38320 0.38897 0.39741 0.40035 0.40167 0.41835 0.42323 0.42823 0.43062 0.43803 0.44643 0.45812 0.46085 0.47162 0.47859 0.48644 0.49640 0.50554 0.51063 0.52611 0.53851 0.54152 0.54939 0.55777 0.58167 0.59122 0.59241 0.59367 0.60616 0.61201 0.61524 0.61817 0.62016 0.63121 0.63801 0.63930 0.64668 0.66049 0.66527 0.68326 0.69391 0.70233 0.70873 0.71461 0.72601 0.74508 0.76976 0.80140 0.84216 0.84792 0.87583 0.89036 0.89557 0.89714 0.90609 0.91704 0.92475 0.93622 0.94834 0.96109 0.96594 0.98395 0.99606 1.01054 1.02220 1.04440 1.05070 1.06825 1.09065 1.10174 1.12353 1.12758 1.14266 1.16532 1.17979 1.20865 1.24444 1.25498 1.28958 1.32679 1.35382 1.37368 1.43696 1.48209 1.49132 1.54695 1.59522 1.71342 5.86719 5.89768 5.91405 8.82310 22.23437 22.31850 22.34214 22.52435 22.53325 22.54070 22.54505 22.54859 22.55521 22.61565 22.61677 22.62575 22.64573 22.67857 22.68426 22.74779 22.75451 22.75769 31.33156 31.58875 41.44787 41.53941 217.72790 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 Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.026981 -0.198834 -0.175325 -0.352460 0.001305 0.399808 0.343496 0.342177 -0.510860 -0.394299 -0.368361 -0.377634 -0.373754 -0.371395 0.569183 -0.170514 -0.375699 -0.206083 -0.209292 -0.206996 -0.206723 -0.250628 -0.253538 0.318879 0.280901 0.265691 0.266899 0.264069 0.266603 0.262100 0.231106 0.231981 0.232559 0.231020 0.233959 0.233679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C C C C C C C C C C 0.026981 -0.198834 -0.175325 -0.352460 0.001305 0.399808 0.343496 0.342177 -0.191981 -0.113398 -0.102670 -0.110736 -0.109685 -0.104791 0.569183 0.091586 -0.375699 0.025023 0.022689 0.025563 0.024297 -0.016669 -0.019859 0.00000 2.49610137e+00 -9.38499888e-01 -6.04440749e-01 3.24547695e+02 5.60915092e-01 2.70176504e+02 1.12003588e+01 -1.00543416e+00 1.43317371e+02 -2.8756 -0.0014 -0.0007 -0.0003 3.5678 8.4109 24.9881 29.0655 40.6274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7623 29.0133 40.6072 48.2814 56.9560 63.7735 71.6764 122.6333 160.3992 168.1699 200.1786 232.6699 246.0685 251.1923 299.5553 311.3378 339.9663 374.9822 406.7056 409.2767 417.9906 442.9133 452.8664 495.7093 512.7894 528.5215 587.4144 612.5065 614.3537 618.7868 655.4602 661.0180 684.3309 697.7869 699.8202 717.1650 720.9699 757.9925 761.8720 807.6317 823.6238 840.7318 847.1189 894.9259 907.7776 911.3046 920.5068 955.9124 960.0687 973.6739 976.0924 986.4445 987.0523 991.8468 992.2528 1014.2817 1024.9542 1027.1233 1084.1515 1086.4407 1115.8085 1153.1794 1172.6738 1173.2514 1176.1160 1185.1819 1190.4818 1212.2015 1250.8570 1271.1551 1296.9702 1311.9125 1329.9896 1357.7788 1375.0946 1381.7418 1384.6691 1418.9196 1441.1850 1446.4718 1469.9636 1479.5480 1480.8278 1555.2100 1586.2731 1591.8017 1601.2888 1603.2922 1615.4872 3130.4304 3131.3390 3136.8033 3137.5535 3150.6291 3151.0093 3157.1033 3157.9525 3159.0544 3171.0601 3171.6987 3177.1508 3180.3219 7.8267 4.3954 10.4312 9.4597 5.4663 4.5200 4.5446 5.2198 8.1081 6.8738 10.8531 5.8917 6.1538 5.7745 6.4086 4.9575 9.4634 6.3341 2.8900 2.9359 4.3480 5.1154 6.1070 4.3962 3.8497 4.3723 5.6942 6.2098 6.0790 6.7566 6.4341 7.4245 4.4476 2.1488 1.9927 7.8516 6.3809 1.8697 1.6548 5.2142 1.4555 1.2567 1.2506 2.1805 1.6970 1.4298 1.9737 3.5223 1.4818 1.3741 1.3784 6.0806 6.0996 1.3049 1.3100 6.0552 2.1893 2.0329 1.5588 1.5401 2.1813 1.5119 1.0559 1.0506 1.9680 1.1178 1.3680 10.3204 1.4817 3.9638 2.3358 1.5002 1.6016 3.6945 8.7241 8.5789 9.1862 4.9201 2.3871 2.3541 2.9941 2.3350 2.3372 7.9839 6.3778 6.5601 6.4272 6.0329 6.3097 1.0848 1.0849 1.0882 1.0881 1.0926 1.0925 1.0964 1.0964 1.0886 1.1016 1.1016 1.0954 1.0931 0.0028 0.0022 0.0101 0.0130 0.0104 0.0108 0.0138 0.0463 0.1229 0.1145 0.2562 0.1879 0.2195 0.2147 0.3388 0.2831 0.6444 0.5248 0.2817 0.2897 0.4476 0.5912 0.7379 0.6365 0.5964 0.7196 1.1576 1.3726 1.3518 1.5243 1.6287 1.9114 1.2272 0.6165 0.5750 2.3793 1.9542 0.6329 0.5659 2.0039 0.5817 0.5234 0.5287 1.0289 0.8239 0.6996 0.9854 1.8963 0.8047 0.7676 0.7738 3.4861 3.5013 0.7564 0.7599 3.6702 1.3551 1.2636 1.0795 1.0710 1.6001 1.1846 0.8555 0.8521 1.6039 0.9251 1.1423 8.9350 1.3659 3.7736 2.3150 1.5212 1.6691 4.0129 9.7193 9.6501 10.3772 5.8364 2.9213 2.9019 3.8118 3.0116 3.0196 11.3774 9.4553 9.7936 9.7098 9.1369 9.7021 6.2636 6.2674 6.3085 6.3112 6.3899 6.3911 6.4386 6.4420 6.4007 6.5265 6.5291 6.5147 6.5138 1.8875 0.8465 0.2225 0.3237 0.6961 1.3068 0.0225 0.5073 0.9914 1.4242 0.2817 1.9459 1.6793 1.0979 0.3545 1.9583 3.2335 0.9592 2.5944 1.5026 2.4710 1.5652 2.3432 17.8717 17.0900 41.5767 17.0790 0.0642 4.7501 10.3147 5.0623 7.2232 7.1733 48.2057 50.6175 10.2736 2.8813 6.4021 86.9298 23.1936 24.1334 0.2831 1.2721 8.5024 11.3943 1.3149 1.1348 0.6082 1.0690 0.5534 0.1978 0.0132 0.0682 0.0590 0.0858 27.6274 3.1190 12.8061 15.5184 2.8755 16.9627 3.2135 0.3706 0.0465 3.4349 5.4409 2.7887 237.4804 14.9336 126.7409 167.5434 4.7391 73.9213 15.0348 59.0714 50.2171 2.8533 9.9895 4.0631 10.4905 334.6353 111.4329 123.1387 1.7506 13.3438 20.3435 134.1129 93.0728 0.6249 5.8866 4.4787 4.1482 2.5821 20.6820 19.0246 24.5979 16.3423 2.7855 17.8099 14.2639 0.1346 7.4656 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.07 -0.14 0.03 -0.22 0.29 0.03 0.00 0.19 0.01 0.01 -0.01 0.03 -0.08 0.18 0.01 0.01 -0.03 0.00 0.01 -0.06 0.00 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