Gaussian 09 GINC-KIMIK2026 CBGUSER 000164926 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.60629999999986 0 1 AuxInfo=1/0/N:13,14,10,11,17,15,16,12,18,19,1,6,8,9,5,4,7,3,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,19.1/rA:35ClO1NN2N2NN2NNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3s4;s10;s11;s1s5s12;s4s6;s5s16;s2s7s17;s7s8s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-639.inp" -scrdir="/scratch/" chk=000164926.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000164926 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 35 16 14 14 14 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 16 17 15 18 10 11 12 12 16 15 17 16 30 31 18 19 19 32 33 19 34 35 13 20 21 14 22 23 15 24 25 26 27 28 29 17 18 1.7168 1.2274 1.4482 1.4484 1.4127 1.3477 1.3478 1.3479 1.333 1.4131 1.0129 1.0124 1.3772 1.3074 1.3768 1.0141 1.0142 1.3747 1.0134 1.0146 1.5192 1.0964 1.0972 1.5193 1.0969 1.0963 1.3776 1.0945 1.0932 1.0949 1.0927 1.0944 1.095 1.3586 1.4906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 12 15 16 16 30 18 19 19 32 19 19 34 3 3 3 13 13 20 3 3 3 14 14 22 3 3 4 10 10 10 24 24 25 11 11 11 27 27 28 1 1 5 4 4 6 5 5 16 2 2 7 7 7 8 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 12 16 17 30 31 31 19 32 33 33 34 35 35 13 20 21 20 21 21 14 22 23 22 23 23 4 15 15 24 25 26 25 26 26 27 28 29 28 29 29 5 12 12 6 17 17 16 18 18 7 17 17 8 9 9 119.3072 120.3517 120.3379 116.0646 114.679 116.6618 118.7126 117.597 119.2186 121.0686 121.5164 117.4146 123.0635 120.6878 116.2477 111.1861 110.7206 110.3709 109.2861 109.1535 105.9767 111.1856 110.3879 110.7103 109.3612 108.981 106.0714 118.3937 119.6319 121.9744 111.6695 111.5642 109.9694 108.1094 107.913 107.4495 111.9367 111.5597 109.9358 107.9143 107.6424 107.6742 114.1559 123.8836 121.9605 118.7359 120.7023 120.5618 124.6191 113.791 121.5899 125.2215 119.1765 115.5702 127.5092 120.4869 112.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 16 16 12 12 17 17 15 15 30 30 31 31 19 19 18 18 32 32 33 33 34 34 35 35 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 4 4 4 4 6 6 5 5 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 15 15 17 17 16 16 16 16 18 18 19 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 13 20 21 13 20 21 14 22 23 14 22 23 4 15 4 15 3 15 6 17 1 12 16 18 4 17 4 17 2 17 8 9 7 9 7 9 7 8 7 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 5 1 5 5 18 5 18 2 7 2 7 -90.7715 30.9199 147.9446 88.5802 -149.7284 -32.7037 97.9419 -140.5 -23.3544 -81.4099 40.1482 157.2938 -89.9461 90.0032 89.3989 -90.6518 179.9611 0.0132 -179.9657 -0.0098 -179.9895 -0.0104 0.0141 179.9904 0.2321 -179.7238 -149.7747 30.2694 -92.0703 90.0081 179.9961 0.7594 0.3943 179.6849 -179.8532 -0.5627 0.3695 -178.9774 -179.9921 0.6609 -55.7844 65.3246 -175.5538 -178.3081 -57.199 61.9225 66.2094 -172.6816 -53.56 -60.9859 60.0568 179.4344 176.8587 -62.0986 57.2789 61.3172 -177.6401 -58.2626 0.0266 -179.9504 179.974 -0.003 -0.0041 -179.9786 179.9509 -0.0236 -148.033 30.0224 31.9441 -150.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9941 LenP2D= 31583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00368 0.00523 0.00823 0.00894 0.01039 0.01249 0.01523 0.01780 0.01840 0.01993 0.02009 0.02114 0.02243 0.02316 0.02451 0.02602 0.02791 0.02934 0.03058 0.03392 0.03957 0.04415 0.04804 0.05172 0.05435 0.05512 0.05572 0.05605 0.05807 0.05810 0.06843 0.09772 0.09827 0.13107 0.13175 0.13674 0.15200 0.15346 0.15788 0.15911 0.15984 0.16005 0.16012 0.16032 0.16063 0.16156 0.16263 0.19607 0.21893 0.22652 0.23375 0.23967 0.24727 0.24947 0.25057 0.25101 0.25193 0.25393 0.26294 0.28263 0.29541 0.30207 0.30505 0.31133 0.33960 0.34047 0.34077 0.34167 0.34264 0.34321 0.34420 0.34460 0.34556 0.34794 0.38283 0.38388 0.38473 0.39941 0.43410 0.44608 0.44703 0.45241 0.45280 0.45304 0.45546 0.45625 0.48441 0.49464 0.50316 0.50835 0.51330 0.54649 0.56334 0.58587 0.63638 0.68077 0.82807 0.87151 RFO step: Lambda=-1.08483698D-07. 1 2 3 0.00139071 0.00000137 0.00000000 0.00000109 0.00000009 0.00000009 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 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 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 3.53248 2.43929 2.81434 2.81322 2.61578 2.59252 2.58397 2.48853 2.57940 2.57925 1.92363 1.95849 2.60341 2.48650 2.61579 1.92095 1.92115 2.63395 1.92350 1.92580 2.91924 2.08676 2.08247 2.91759 2.08074 2.09160 2.74477 2.08457 2.08605 2.08922 2.08810 2.08406 2.08977 2.74361 2.82814 2.02695 2.16979 2.06158 2.11814 2.13020 2.08162 2.01598 2.18410 2.27382 2.04120 2.12523 2.08447 2.04761 2.08384 2.03069 1.98793 1.84905 1.92398 1.91178 1.91393 1.87283 1.99073 1.88013 1.86808 1.90422 1.92495 1.89297 2.03160 2.22255 2.02894 1.94047 1.94344 1.91267 1.89378 1.87864 1.89307 1.95300 1.92014 1.91689 1.90026 1.88096 1.89116 1.99394 2.15030 2.13590 2.06392 2.10410 2.11511 2.04285 2.10126 2.13859 2.12577 2.07617 2.07769 2.08192 2.18769 2.01016 -1.85390 0.24860 2.26945 1.04471 -3.13598 -1.11512 1.34050 -2.82623 -0.79363 -1.57383 0.54262 2.57522 -2.73503 0.42222 0.15914 -2.96680 3.10497 -0.05049 3.11063 -0.04247 2.99389 -0.06636 -0.03064 -3.13985 0.00564 -3.12437 3.09169 -0.03832 -2.36802 0.86514 -2.73438 0.50042 0.11861 -3.10697 -2.75106 0.30655 -0.10222 3.12919 -2.71699 0.51442 -1.11329 1.00079 3.09525 3.10296 -1.06615 1.02831 1.05198 -3.11713 -1.02267 -1.06328 1.05150 3.13169 3.11687 -1.05154 1.02865 1.03934 -3.12906 -1.04887 0.18119 -3.04906 -2.94477 0.10816 0.08603 -3.08869 -3.06741 0.04105 3.09798 -0.13256 -0.00941 3.04325 0.00005 0.00009 0.00000 0.00003 0.00004 0.00002 0.00002 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00004 0.00005 0.00001 -0.00006 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00006 0.00008 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00005 -0.00003 0.00002 0.00003 0.00006 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00008 -0.00006 0.00004 -0.00006 -0.00003 0.00000 -0.00005 0.00000 0.00005 -0.00025 0.00008 -0.00003 -0.00006 -0.00003 -0.00003 -0.00003 0.00005 0.00004 -0.00006 -0.00015 0.00012 -0.00002 0.00016 0.00005 -0.00005 -0.00005 -0.00001 -0.00011 0.00004 -0.00006 0.00003 0.00021 -0.00011 -0.00013 0.00003 0.00000 0.00000 0.00003 -0.00005 -0.00012 0.00021 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00008 -0.00007 0.00006 -0.00001 -0.00006 0.00003 -0.00001 -0.00003 0.00002 -0.00011 -0.00013 -0.00040 -0.00054 -0.00056 0.00004 0.00012 -0.00001 0.00043 0.00050 0.00037 0.00033 0.00029 -0.00011 -0.00015 0.00000 0.00004 -0.00009 -0.00030 -0.00004 -0.00015 -0.00011 0.00017 -0.00026 -0.00005 -0.00034 -0.00013 -0.00020 -0.00010 0.00108 0.00122 0.00047 0.00034 0.00050 0.00038 0.00050 0.00063 0.00070 0.00084 0.00019 0.00030 0.00014 0.00021 0.00032 0.00017 0.00025 0.00036 0.00020 -0.00042 -0.00017 -0.00029 -0.00056 -0.00031 -0.00043 -0.00038 -0.00014 -0.00026 0.00011 0.00024 0.00007 0.00020 0.00034 0.00005 0.00012 -0.00016 0.00017 0.00007 0.00046 0.00037 0.00020 0.00003 0.00000 0.00003 0.00010 0.00002 0.00002 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00008 0.00006 -0.00006 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00005 0.00003 -0.00001 -0.00005 -0.00006 -0.00001 0.00008 0.00006 -0.00004 -0.00004 0.00003 -0.00001 -0.00037 0.00004 -0.00012 -0.00007 0.00008 -0.00011 0.00003 -0.00003 -0.00006 0.00001 -0.00006 0.00008 0.00006 0.00000 0.00004 -0.00001 0.00006 -0.00005 -0.00004 0.00014 -0.00004 -0.00010 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00002 0.00003 -0.00009 0.00001 0.00007 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00008 0.00001 -0.00010 0.00011 -0.00007 -0.00009 0.00022 0.00009 0.00013 0.00026 0.00014 0.00018 0.00059 0.00070 0.00066 0.00056 0.00066 0.00063 -0.00008 -0.00024 -0.00005 -0.00020 -0.00014 0.00000 -0.00035 -0.00033 -0.00030 -0.00016 -0.00018 -0.00019 0.00018 0.00016 -0.00010 -0.00012 -0.00042 -0.00029 -0.00014 0.00067 0.00090 0.00017 0.00150 0.00077 0.00083 0.00160 0.00082 0.00159 0.00024 0.00026 0.00020 0.00037 0.00039 0.00033 0.00028 0.00030 0.00025 0.00024 0.00025 0.00024 0.00014 0.00016 0.00015 0.00019 0.00020 0.00019 0.00057 0.00042 0.00042 0.00026 0.00043 0.00043 0.00045 0.00046 -0.00047 -0.00059 -0.00048 -0.00060 0.00037 0.00006 0.00005 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00014 0.00014 -0.00008 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00006 0.00004 0.00001 0.00003 -0.00012 0.00003 0.00002 0.00002 -0.00004 -0.00009 0.00003 0.00004 -0.00062 0.00012 -0.00014 -0.00013 0.00005 -0.00014 0.00000 0.00002 -0.00001 -0.00005 -0.00021 0.00020 0.00004 0.00017 0.00009 -0.00007 0.00001 -0.00006 -0.00015 0.00018 -0.00010 -0.00007 0.00021 -0.00012 -0.00014 0.00005 0.00003 -0.00003 0.00002 -0.00007 -0.00017 0.00023 -0.00003 0.00002 -0.00008 0.00003 0.00005 0.00007 -0.00002 -0.00005 -0.00002 0.00007 -0.00005 0.00015 0.00000 -0.00016 0.00014 -0.00009 -0.00012 0.00024 -0.00002 0.00000 -0.00014 -0.00040 -0.00038 0.00063 0.00081 0.00065 0.00099 0.00117 0.00100 0.00025 0.00005 -0.00016 -0.00035 -0.00014 0.00003 -0.00044 -0.00063 -0.00034 -0.00032 -0.00029 -0.00002 -0.00008 0.00011 -0.00044 -0.00025 -0.00062 -0.00040 0.00094 0.00189 0.00137 0.00051 0.00201 0.00115 0.00133 0.00224 0.00152 0.00243 0.00043 0.00055 0.00035 0.00058 0.00070 0.00050 0.00053 0.00066 0.00045 -0.00018 0.00008 -0.00005 -0.00041 -0.00016 -0.00028 -0.00019 0.00006 -0.00006 0.00068 0.00065 0.00049 0.00046 0.00076 0.00049 0.00057 0.00030 -0.00030 -0.00051 -0.00002 -0.00023 3.53285 2.43935 2.81439 2.81325 2.61582 2.59252 2.58397 2.48853 2.57939 2.57930 1.92364 1.95851 2.60356 2.48664 2.61571 1.92095 1.92118 2.63397 1.92352 1.92582 2.91919 2.08679 2.08244 2.91761 2.08078 2.09163 2.74475 2.08455 2.08607 2.08924 2.08808 2.08400 2.08981 2.74362 2.82817 2.02683 2.16982 2.06160 2.11816 2.13016 2.08154 2.01601 2.18413 2.27321 2.04133 2.12509 2.08434 2.04766 2.08370 2.03068 1.98795 1.84903 1.92393 1.91157 1.91413 1.87287 1.99090 1.88022 1.86801 1.90423 1.92489 1.89282 2.03177 2.22245 2.02887 1.94068 1.94331 1.91254 1.89383 1.87867 1.89304 1.95303 1.92007 1.91672 1.90049 1.88093 1.89118 1.99386 2.15033 2.13595 2.06399 2.10408 2.11506 2.04283 2.10133 2.13854 2.12591 2.07616 2.07753 2.08206 2.18761 2.01004 -1.85366 0.24858 2.26945 1.04457 -3.13638 -1.11551 1.34113 -2.82542 -0.79298 -1.57285 0.54378 2.57622 -2.73478 0.42227 0.15898 -2.96716 3.10483 -0.05046 3.11019 -0.04310 2.99356 -0.06667 -0.03093 -3.13987 0.00556 -3.12426 3.09125 -0.03857 -2.36864 0.86474 -2.73343 0.50232 0.11997 -3.10646 -2.74905 0.30770 -0.10089 3.13142 -2.71547 0.51685 -1.11286 1.00134 3.09560 3.10354 -1.06544 1.02881 1.05251 -3.11647 -1.02222 -1.06346 1.05158 3.13164 3.11645 -1.05170 1.02837 1.03915 -3.12900 -1.04894 0.18188 -3.04841 -2.94428 0.10862 0.08679 -3.08820 -3.06684 0.04135 3.09767 -0.13307 -0.00943 3.04302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.007666 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.389591e-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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 16 17 15 18 10 11 12 12 16 15 17 16 30 31 18 19 19 32 33 19 34 35 13 20 21 14 22 23 15 24 25 26 27 28 29 17 18 1.8693 1.2908 1.4893 1.4887 1.3842 1.3719 1.3674 1.3169 1.365 1.3649 1.0179 1.0364 1.3777 1.3158 1.3842 1.0165 1.0166 1.3938 1.0179 1.0191 1.5448 1.1043 1.102 1.5439 1.1011 1.1068 1.4525 1.1031 1.1039 1.1056 1.105 1.1028 1.1059 1.4519 1.4966 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 12 15 16 16 30 18 19 19 32 19 19 34 3 3 3 13 13 20 3 3 3 14 14 22 3 3 4 10 10 10 24 24 25 11 11 11 27 27 28 1 1 5 4 4 6 5 5 16 2 2 7 7 7 8 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 12 16 17 30 31 31 19 32 33 33 34 35 35 13 20 21 20 21 21 14 22 23 22 23 23 4 15 15 24 25 26 25 26 26 27 28 29 28 29 29 5 12 12 6 17 17 16 18 18 7 17 17 8 9 9 116.1357 124.3198 118.1199 121.3602 122.0516 119.2683 115.5071 125.1395 130.2805 116.9524 121.767 119.4315 117.3194 119.3952 116.3499 113.8998 105.9425 110.2362 109.537 109.6602 107.3052 114.0605 107.7236 107.0328 109.1039 110.2915 108.4593 116.4019 127.3427 116.2499 111.1809 111.3508 109.5882 108.5055 107.6379 108.4649 111.8987 110.0159 109.83 108.8771 107.771 108.3555 114.2444 123.2032 122.3779 118.254 120.5559 121.1867 117.0466 120.3935 122.5325 121.7975 118.9556 119.0429 119.2852 125.3455 115.1736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 16 16 12 12 17 17 15 15 30 30 31 31 19 19 18 18 32 32 33 33 34 34 35 35 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 4 4 4 4 6 6 5 5 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 15 15 17 17 16 16 16 16 18 18 19 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 13 20 21 13 20 21 14 22 23 14 22 23 4 15 4 15 3 15 6 17 1 12 16 18 4 17 4 17 2 17 8 9 7 9 7 9 7 8 7 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 5 1 5 5 18 5 18 2 7 2 -106.2204 14.2436 130.0301 59.8575 -179.6784 -63.8919 76.8049 -161.9312 -45.4715 -90.1741 31.0898 147.5495 -156.7055 24.1912 9.118 -169.9853 177.9018 -2.893 178.2259 -2.4334 171.5374 -3.8019 -1.7554 -179.9001 0.3233 -179.013 177.1405 -2.1958 -135.6777 49.5689 -156.6682 28.6722 6.7956 -178.0163 -157.6241 17.564 -5.857 179.2891 -155.6722 29.4739 -63.7867 57.3409 177.3446 177.7867 -61.0857 58.918 60.2738 -178.5986 -58.5949 -60.9213 60.2466 179.4327 178.5833 -60.2488 58.9373 59.5499 -179.2822 -60.0961 10.3816 -174.6983 -168.7229 6.1972 4.9293 -176.9689 -175.7496 2.3522 177.501 -7.5948 -0.539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.60629999999986 AuxInfo=1/0/N:13,14,10,11,17,15,16,12,18,19,1,6,8,9,5,4,7,3,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,19.1/rA:35ClO1NN2N2NN2NNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3s4;s10;s11;s1s5s12;s4s6;s5s16;s2s7s17;s7s8s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.988159 0.000000 3.039579 6.250636 0.000000 3.986168 4.192958 2.371176 0.000000 2.580346 3.428323 3.661326 2.804713 0.000000 5.797021 2.672942 4.746928 2.375898 3.658827 0.000000 5.003176 2.313665 6.227030 4.738762 2.699202 4.132735 0.000000 6.190042 4.426023 7.704552 6.475096 4.463223 5.945689 2.407668 0.000000 6.088443 3.268459 6.659219 4.990491 3.934390 4.060120 2.328643 2.281060 0.000000 3.644492 6.984847 1.448231 3.274536 4.531662 5.537597 7.162364 8.844756 7.869157 0.000000 3.654607 7.184745 1.448363 3.270123 4.535982 5.533136 6.945633 8.055358 6.992710 2.499722 0.000000 2.735364 4.857972 1.412658 1.347680 2.383335 3.586367 4.860882 6.473958 5.387612 2.482044 2.481989 0.000000 5.057741 7.288667 2.448557 3.503848 5.447934 5.474472 7.896819 9.714850 8.457661 1.519158 3.312600 3.279763 0.000000 5.019999 7.435891 2.448748 3.412598 5.352639 5.358302 7.491641 8.557984 7.150856 3.379352 1.519267 3.213482 3.559153 0.000000 1.716812 4.554008 2.411984 2.383312 1.347891 4.082369 4.022210 5.577147 4.939459 3.313554 3.318575 1.377576 4.393615 4.321827 0.000000 4.385268 2.868169 3.583341 1.347842 2.383304 1.413092 3.632342 5.511111 3.951691 4.462016 4.459316 2.286737 4.720591 4.609528 2.669716 0.000000 3.809467 2.347816 4.046372 2.352077 1.332962 2.407246 2.427028 4.446642 3.336657 4.938389 4.939300 2.633990 5.519666 5.407901 2.256980 1.358570 0.000000 4.937249 1.227433 5.536065 3.727370 2.366773 2.858385 1.377179 3.633713 2.677180 6.390418 6.391769 4.124086 6.920091 6.798692 3.596743 2.487791 1.490572 0.000000 5.580638 3.131514 6.732129 5.264707 3.470980 4.588169 1.307395 1.376796 1.374658 7.838625 7.211586 5.420485 8.586900 7.638139 4.656889 4.208114 3.190482 2.315971 0.000000 3.915615 7.991666 2.103144 4.268320 5.308052 6.583578 7.990114 9.534154 8.682643 1.096449 2.627205 3.346582 2.147170 3.635841 4.011086 5.471352 5.866670 7.323917 8.619539 0.000000 3.329189 6.646822 2.099395 3.474732 4.200167 5.567477 6.814743 8.636479 7.835404 1.097197 3.361885 2.627865 2.146030 4.359915 3.104745 4.439233 4.705454 6.070207 7.635120 1.751655 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7.828720 6.700019 7.986937 8.221473 8.744912 7.736451 8.917782 5.730730 4.628731 4.098739 3.571681 0.000000 4.249118 5.033444 6.701991 5.968626 3.497167 6.264080 3.275227 2.566210 1.019088 7.160203 7.901583 5.587455 7.483022 8.923044 4.303112 5.362558 4.100117 3.967568 2.091814 8.166240 6.628817 7.685641 8.478497 6.664850 8.201812 8.087401 9.353570 8.591054 9.806756 7.176028 6.123887 3.558743 2.464798 1.730726 0.000000 0.5167752 0.2252698 0.1695930 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= 221 221 222 222 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9940 LenP2D= 31449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.06D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1307.55235975506 -1307.17713055448 0.375229200573 -1306.02146436894 1.155666185545 -1307.76954313878 -1.748078769842 -1307.92280668731 -0.153263548535 -1307.93950138859 -0.016694701279 -1307.97959130568 -0.040089917087 -1307.98341845851 -0.003827152829 -1307.98359644461 -0.000177986103 -1307.98363712074 -0.000040676131 -1307.98364262899 -0.000005508246 -1307.98355656930 0.000086059692 -1307.98355641324 0.000000156057 -1307.98355698865 -0.000000575413 -1307.98355722465 -0.000000236002 -1307.98355726400 -0.000000039348 -1307.98355726735 -0.000000003347 -1307.98355726760 -0.000000000248 -1307.98355726766 -0.000000000060 -1307.98355726770 -0.000000000044 -1307.98355727 20 1.304252175723e+03 -6.325702020641e+03 2.086975095275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21916239e-01 5.20905790e-01 -2.63500190e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 7 7 7 7 7 7 7 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 0.020191423 0.041034076 0.012196437 -0.029845907 -0.058130524 0.012890150 -0.002662554 0.017816939 0.008015353 0.007540087 -0.011271577 -0.005235736 0.014931635 0.014017977 -0.000394510 0.018822298 0.020152438 -0.006399392 -0.017819136 0.017419546 0.002767424 -0.005847351 0.011514565 0.011687135 0.001582087 -0.008610080 -0.031481239 -0.002834999 -0.008116331 0.003333012 -0.004577122 -0.005680163 -0.005818229 0.052790778 -0.004903729 -0.011862935 0.009937673 -0.010019941 0.007132011 0.003114819 -0.000733596 -0.016367251 -0.040886984 -0.003211313 0.008909717 0.009762564 -0.069300823 -0.029139248 -0.057222610 0.031074169 0.024059318 0.015447193 0.036736649 0.000187998 0.002869168 -0.004375008 0.002658403 0.003203775 0.007369329 -0.002087587 -0.004675395 0.001318930 0.006701119 -0.006184331 0.006430201 -0.002296255 0.005012490 0.003257683 0.005884693 -0.005229539 -0.002677778 -0.000741208 0.002990496 -0.000545227 -0.006260919 0.006407511 -0.003775834 0.006681710 0.003980266 -0.004270965 0.002862142 -0.005210013 -0.003315907 0.000499579 0.002866990 0.002871519 -0.009332615 0.006372453 -0.002380022 -0.003255911 -0.006236538 -0.006760893 0.010529532 0.002154879 -0.001020975 0.003710995 -0.000063942 -0.000520333 -0.000600448 -0.000848038 -0.000434112 0.003560642 0.000165874 -0.000958890 -0.002993888 0.069300823 0.016634806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1308.06878761772 -1308.06880667677 -0.000019059047 -1308.06880562131 0.000001055451 -1308.06880680637 -0.000001185053 -1308.06880682652 -0.000000020149 -1308.06880683278 -0.000000006260 -1308.06880683334 -0.000000000561 -1308.06880683338 -0.000000000041 -1308.06880683337 0.000000000008 -1308.06880683 9 1.302838813027e+03 -6.287184974708e+03 2.068776447087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 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 -100.694102 -18.722128 -14.037254 -14.019617 -14.019418 -14.018705 -14.002230 -13.999371 -13.971159 -10.024449 -9.998170 -9.991313 -9.987823 -9.985054 -9.939887 -9.938090 -9.934009 -9.890685 -9.889033 -9.173081 -6.998498 -6.985405 -6.985055 -0.933539 -0.919425 -0.901654 -0.876256 -0.857040 -0.808569 -0.802494 -0.797148 -0.759335 -0.700387 -0.694250 -0.667196 -0.621132 -0.600667 -0.587850 -0.565082 -0.551069 -0.540493 -0.508034 -0.503983 -0.487626 -0.477019 -0.451493 -0.443221 -0.440161 -0.435379 -0.418723 -0.408765 -0.399035 -0.392803 -0.383918 -0.374551 -0.366309 -0.347726 -0.341902 -0.339977 -0.336004 -0.327558 -0.323008 -0.317138 -0.302416 -0.286077 -0.268459 -0.266240 -0.241737 -0.230620 -0.221236 -0.212875 -0.203299 -0.198761 -0.190054 -0.178183 -0.081654 -0.042934 -0.026643 -0.008065 0.021742 0.043520 0.077143 0.084092 0.084931 0.088335 0.095212 0.096372 0.102924 0.113615 0.117404 0.122735 0.128170 0.141449 0.146178 0.147889 0.160970 0.168889 0.174838 0.183558 0.189757 0.193397 0.202101 0.203771 0.209123 0.212695 0.224894 0.231751 0.235928 0.244831 0.253607 0.265844 0.270306 0.276338 0.282251 0.287751 0.291058 0.299194 0.314046 0.330894 0.333167 0.339576 0.346576 0.353461 0.358443 0.362150 0.369778 0.374507 0.383362 0.391312 0.399617 0.402146 0.407836 0.424208 0.427830 0.440102 0.443710 0.447380 0.460097 0.466118 0.471743 0.477429 0.495225 0.508892 0.516670 0.520157 0.534685 0.543208 0.548075 0.555858 0.568196 0.585739 0.607734 0.634908 0.656027 0.677212 0.686180 0.687841 0.700361 0.727502 0.739126 0.745483 0.755320 0.766978 0.786787 0.789657 0.800989 0.806086 0.829975 0.844035 0.862493 0.880874 0.895568 0.903479 0.917686 0.935928 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22400 0.97498 1.00967 1.08787 0.92216 1.80285 1.78572 1.79870 0.22734 0.22914 0.22822 0.92347 0.70019 0.86500 0.96551 0.67552 0.92362 1.13249 0.85925 0.96516 0.87879 1.29052 1.02990 1.05945 0.45575 0.28381 0.35304 1.15917 0.83105 0.81606 0.73486 0.94080 1.10048 1.03071 0.05792 0.27620 0.20873 1.15959 0.83046 0.86983 0.74405 1.03146 0.95575 0.98328 0.11746 0.14023 0.27378 1.15961 0.83041 0.87615 0.71715 1.06713 0.97305 0.92634 0.01873 0.04845 0.24398 1.15910 0.83124 0.82402 0.76041 1.04208 1.02609 1.07687 0.23577 0.29451 0.37899 1.15938 0.83079 0.85266 0.66753 1.02056 0.98464 1.03255 0.26245 0.01631 0.24860 1.15906 0.83139 0.82100 0.72383 1.14253 1.02746 0.98657 0.44552 0.24910 0.23368 1.15910 0.83135 0.82641 0.71885 1.19770 0.96003 0.98768 0.52709 0.16861 0.22198 1.17433 0.81427 0.73443 0.62953 0.90791 0.90010 0.82135 0.16121 0.15277 0.06224 1.17434 0.81423 0.73741 0.62383 0.87645 0.88209 0.86663 0.12839 0.10182 0.15642 1.17439 0.81424 0.77453 0.24213 0.87344 0.85334 0.82705 -0.08748 0.00710 0.11003 1.17425 0.81435 0.72617 0.68628 0.93372 0.91281 0.86254 0.23842 0.19764 0.12523 1.17425 0.81438 0.72662 0.67986 0.91804 0.87866 0.91165 0.22080 0.15017 0.20005 1.17431 0.81418 0.73434 0.68234 0.89477 0.78985 0.86906 0.24592 0.02701 0.21766 1.17443 0.81408 0.77807 0.27172 0.88566 0.83798 0.82269 0.12080 0.06023 0.13393 1.17426 0.81414 0.75482 0.39748 0.90016 0.84869 0.86415 0.03421 0.14558 0.21507 1.17452 0.81404 0.78457 0.32541 0.89117 0.83043 0.77160 0.15544 0.07832 0.12075 1.17447 0.81449 0.78491 0.18905 0.80502 0.87664 0.82822 0.11155 0.08550 0.06946 0.51703 0.27325 0.51125 0.24022 0.51076 0.23908 0.51604 0.27234 0.50961 0.24134 0.51104 0.26608 0.50899 0.27230 0.51216 0.27699 0.50809 0.23854 0.50908 0.27611 0.49075 0.20136 0.45649 0.16004 0.48737 0.17261 0.49341 0.19614 0.49160 0.17284 0.49316 0.19410 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 Cl O N N N N N N N 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 -0.087788 -0.308159 -0.155988 -0.105887 0.139004 -0.629075 -0.075481 -0.620139 -0.598800 -0.358124 -0.361615 0.411231 -0.671407 -0.674468 -0.449420 0.100396 -0.148547 0.053736 0.260681 0.209720 0.248534 0.250158 0.211627 0.249047 0.222878 0.218715 0.210845 0.253377 0.214810 0.307886 0.383478 0.340014 0.310455 0.335563 0.312744 0.00000 1.21140450e+00 1.49168074e+00 1.51329628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0791 3.7915 0.3846 4.8994 -104.2964 -118.3947 -111.2505 -21.6003 -12.1069 1.5332 7.0175 -7.0809 0.0634 -21.6003 -12.1069 1.5332 16.7297 3.6914 132.9304 -8.5795 98.2783 98.5799 -23.9339 -11.9906 34.5896 9.0785 -5309.4887 -1565.8818 -1068.3777 -364.8048 -212.4655 -193.5939 -344.2667 59.5431 -355.9275 -1181.5220 -992.6924 -399.0418 -105.7293 -4.0641 -60.2758 0 -1308.0688068 9.474E-9 2.361E-5 5.2173113,-5.2644537,0.0471424,-16.0593083,-9.0011615,1.1398633 C01 [X(C10H16Cl1N7O1)] 1.2114045 1.4916807 0.1513296 @ -0.000004197 0.000039060 0.000026053 -0.000003733 -0.000071217 -0.000059836 -0.000006790 0.000018841 0.000056241 -0.000018970 -0.000017277 0.000029274 -0.000058257 0.000048061 0.000030737 -0.000055372 -0.000002339 -0.000018614 -0.000027361 -0.000016692 0.000041770 0.000004264 -0.000002515 -0.000021872 -0.000002920 0.000008305 -0.000000160 0.000011316 0.000031998 0.000000053 0.000021432 -0.000006710 0.000001137 0.000007651 0.000002695 -0.000041731 -0.000027297 -0.000012794 0.000001735 -0.000015878 -0.000026091 0.000028564 0.000041356 -0.000053952 -0.000035879 -0.000020326 0.000024642 -0.000001153 0.000013375 -0.000036438 -0.000006105 0.000035862 0.000058202 0.000005530 0.000043194 0.000012757 0.000045653 0.000007780 -0.000010718 0.000004688 -0.000002821 -0.000010361 -0.000006901 -0.000000759 0.000008638 -0.000015976 0.000003016 0.000000165 -0.000005080 0.000013011 -0.000008729 -0.000001378 0.000012664 -0.000005583 -0.000011851 0.000012972 -0.000002301 -0.000003617 -0.000004146 -0.000000272 -0.000016388 0.000005438 0.000015883 -0.000022459 0.000012526 0.000011484 -0.000022400 0.000003927 0.000006103 -0.000003719 0.000015313 0.000003318 -0.000007899 0.000003086 0.000001145 0.000014758 -0.000021383 -0.000008611 0.000006782 -0.000018134 -0.000001196 -0.000008950 0.000020161 0.000002497 0.000018994 269.60629999999986 AuxInfo=1/0/N:13,14,10,11,17,15,16,12,18,19,1,6,8,9,5,4,7,3,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,19.1/rA:35ClO1NN2N2NN2NNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3s4;s10;s11;s1s5s12;s4s6;s5s16;s2s7s17;s7s8s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000164926 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H16ClN7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.60629999999986 0 1 AuxInfo=1/0/N:13,14,10,11,17,15,16,12,18,19,1,6,8,9,5,4,7,3,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,19.1/rA:35ClO1NN2N2NN2NNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3s4;s10;s11;s1s5s12;s4s6;s5s16;s2s7s17;s7s8s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1773.inp" -scrdir="/scratch/" chk=000164926-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 000164926 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 35 16 14 14 14 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000052 0.064591 0.017964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.662927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.5009366053 230 532 230 75 75 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 35 35 35 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 0 269.60629999999986 AuxInfo=1/0/N:13,14,10,11,17,15,16,12,18,19,1,6,8,9,5,4,7,3,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,19.1/rA:35ClO1NN2N2NN2NNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3s4;s10;s11;s1s5s12;s4s6;s5s16;s2s7s17;s7s8s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.320166 0.000000 3.356421 6.413146 0.000000 4.152030 4.268360 2.342435 0.000000 2.692602 3.636871 3.724109 2.769847 0.000000 5.942538 2.650035 4.684500 2.345116 3.660177 0.000000 5.203428 2.332002 6.485894 4.923212 2.860457 4.336877 0.000000 5.202514 4.652482 7.526237 6.551196 3.897059 6.505022 2.330072 0.000000 4.544807 4.057900 6.581003 5.508887 3.137859 5.486474 2.407496 2.345242 0.000000 3.170001 7.534962 1.489285 3.718937 4.431976 6.047983 7.248142 7.908999 7.211965 0.000000 4.815663 6.969145 1.488690 2.704758 4.883184 4.784339 7.471212 8.769554 7.689672 2.527332 0.000000 2.928757 5.073434 1.384213 1.371903 2.427413 3.615565 5.123572 6.305297 5.348132 2.541377 2.464692 0.000000 3.523651 7.638869 2.543328 4.246716 4.606697 6.393121 7.194699 7.738936 7.503903 1.544795 3.537415 3.172454 0.000000 5.810359 7.330180 2.544412 3.298580 5.624391 5.047836 8.006459 9.429017 8.622718 3.257393 1.543923 3.341306 3.681980 0.000000 1.869307 4.747604 2.542598 2.398838 1.316872 4.093640 4.175463 4.995324 4.165151 3.145745 3.853038 1.452468 3.509389 4.721139 0.000000 4.584439 2.903851 3.616435 1.367377 2.402757 1.364882 3.816172 5.721206 4.716680 4.892327 4.065519 2.388377 5.240520 4.540659 2.729970 0.000000 4.004224 2.403435 4.202374 2.448696 1.364958 2.454193 2.477822 4.270145 3.428079 5.212116 5.038764 2.820999 5.399928 5.615878 2.346282 1.451856 0.000000 5.141014 1.290818 5.697781 3.828719 2.483932 2.965374 1.377667 3.634228 3.062291 6.674056 6.490185 4.317209 6.749420 6.981247 3.708345 2.585470 1.496588 0.000000 4.773814 3.499498 6.688214 5.469773 2.977084 5.275173 1.315798 1.384216 1.393828 7.289084 7.819995 5.388884 7.308981 8.534046 4.196909 4.548928 3.122098 2.444026 0.000000 4.171643 8.436760 2.083461 4.399201 5.472005 6.724494 8.294126 9.004708 8.228710 1.104265 2.481366 3.388594 2.178699 3.104120 4.182582 5.678731 6.165934 7.648523 8.357418 0.000000 2.507036 7.743178 2.137222 4.210772 4.368776 6.505012 7.196602 7.590092 6.823386 1.101998 3.318841 2.891873 2.178595 4.282825 3.071511 5.259458 5.352006 6.769959 7.039292 1.777009 0.000000 5.146156 6.436630 2.103943 2.337321 4.789589 4.112994 7.186440 8.667957 7.387464 3.421087 1.101079 2.555278 4.461859 2.169981 3.949784 3.585585 4.717239 6.094743 7.593297 3.495837 4.053031 0.000000 5.182904 7.964127 2.099181 3.715590 5.690648 5.794272 8.375870 9.537556 8.366563 2.649279 1.106825 3.296752 3.875980 2.189522 4.556521 5.067373 5.975078 7.443050 8.614498 2.191975 3.297615 1.791423 0.000000 2.951667 6.935185 2.856657 4.062236 3.843883 6.033579 6.281548 6.718036 6.672844 2.198783 4.080465 2.984253 1.103106 4.293127 2.918870 4.816333 4.720355 5.968964 6.370903 3.103003 2.536040 4.837664 4.595224 0.000000 4.462115 7.695633 2.811211 4.247843 5.063083 6.258849 7.513187 8.287464 8.108308 2.201513 3.422953 3.463061 1.103888 3.098785 4.073042 5.262723 5.622436 6.945840 7.805363 2.543457 3.104482 4.370876 3.871327 1.791201 0.000000 3.981669 8.646104 3.480891 5.331704 5.481998 7.490752 8.030981 8.331811 8.215947 2.180328 4.406853 4.197862 1.105568 4.530028 4.384809 6.316691 6.386227 7.700448 8.037118 2.503735 2.502410 5.393393 4.537840 1.782745 1.792741 0.000000 5.889558 8.052975 2.848361 4.068747 6.053394 5.935431 8.513185 9.752458 9.128171 3.030976 2.208444 3.823750 3.164889 1.104974 5.059295 5.306439 6.219989 7.601331 8.981335 2.719424 4.117072 3.103567 2.554432 3.950146 2.437469 3.838907 0.000000 5.810184 6.518106 2.813544 2.828823 5.171550 4.287826 7.309021 8.862174 8.192139 3.693529 2.183014 3.162596 3.840794 1.102837 4.474627 3.882991 4.985617 6.252416 7.964323 3.826596 4.705823 2.508530 3.101122 4.204629 3.168393 4.803626 1.796037 0.000000 6.818112 7.950796 3.484077 4.030003 6.555766 5.493049 8.846249 10.384595 9.471186 4.218874 2.182888 4.271098 4.729240 1.105860 5.697122 5.211747 6.421416 7.736635 9.425441 3.883560 5.205657 2.498711 2.527148 5.390082 4.108823 5.505521 1.786001 1.790893 0.000000 6.513907 3.593793 4.729257 2.529723 4.464135 1.017940 5.353226 7.506944 6.433299 6.151442 4.508708 3.899118 6.569992 4.631303 4.673244 2.063402 3.372181 3.982913 6.278169 6.682702 6.719180 3.749586 5.491072 6.369182 6.317762 7.674297 5.602843 3.898731 4.893648 0.000000 6.444066 1.815834 5.593570 3.258856 3.929190 1.036387 3.863957 6.150773 5.242538 6.904571 5.796934 4.422439 7.160693 6.044593 4.639691 2.038449 2.581600 2.516587 4.923728 7.646790 7.297717 5.135553 6.807104 6.684718 7.054327 8.243796 6.897879 5.233935 6.499263 1.823383 0.000000 5.663648 4.747499 7.827529 6.809927 4.259172 6.679451 2.503200 1.016522 3.261898 8.174631 9.057404 6.612633 7.822820 9.564106 5.362107 5.953005 4.534347 3.818869 2.055454 9.277795 7.949990 9.007090 9.881518 6.759243 8.283774 8.403155 9.836687 8.920670 10.532670 7.675124 6.282886 0.000000 5.555040 5.512895 8.158046 7.325106 4.616417 7.360468 3.235423 1.016629 2.563416 8.461647 9.442642 6.988136 8.350142 10.195624 5.619283 6.549203 5.103316 4.513856 2.105068 9.546697 8.027823 9.347558 10.142401 7.343327 8.984992 8.867543 10.501940 9.692171 11.158953 8.358419 7.016179 1.755695 0.000000 4.589599 3.671884 6.180996 4.955939 2.986271 4.831432 2.629541 3.264082 1.017870 6.977730 7.157371 4.941604 7.431729 8.143135 3.952486 4.149308 3.051460 2.813302 2.069076 7.938890 6.645738 6.739154 7.828720 6.700019 7.986936 8.221473 8.744912 7.736451 8.917782 5.730730 4.628731 4.098738 3.571681 0.000000 4.249119 5.033444 6.701991 5.968626 3.497166 6.264080 3.275227 2.566209 1.019088 7.160203 7.901583 5.587454 7.483021 8.923044 4.303111 5.362557 4.100117 3.967568 2.091814 8.166240 6.628818 7.685641 8.478497 6.664850 8.201812 8.087401 9.353570 8.591054 9.806756 7.176028 6.123887 3.558743 2.464798 1.730726 0.000000 C10H16ClN7O 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 0 269.60629999999986 AuxInfo=1/0/N:13,14,10,11,17,15,16,12,18,19,1,6,8,9,5,4,7,3,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,19.1/rA:35ClO1NN2N2NN2NNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3s4;s10;s11;s1s5s12;s4s6;s5s16;s2s7s17;s7s8s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5167752 0.2252698 0.1695930 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= 11325 NPrTT= 57062 LenC2= 9940 LenP2D= 31449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.06D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1307.65086272957 -1306.64196292563 1.008899803936 -1307.59583518072 -0.953872255086 -1308.03211250719 -0.436277326470 -1308.04286570472 -0.010753197534 -1308.06482556119 -0.021959856476 -1308.06817226765 -0.003346706453 -1308.06863777518 -0.000465507530 -1308.06874826987 -0.000110494692 -1308.06880934607 -0.000061076202 -1308.06883468539 -0.000025339315 -1308.06884014933 -0.000005463938 -1308.06880887090 0.000031278425 -1308.06880848187 0.000000389031 -1308.06880915971 -0.000000677841 -1308.06880938958 -0.000000229874 -1308.06880947697 -0.000000087383 -1308.06880948172 -0.000000004756 -1308.06880948201 -0.000000000286 -1308.06880948205 -0.000000000035 -1308.06880948207 -0.000000000021 -1308.06880948 21 1.302838753318e+03 -6.287184917953e+03 2.068776418547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 7.24D+02 2.22D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.43D+02 2.62D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.01D+00 1.09D-01. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 6.06D-04 2.17D-03. 73 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.23D-07 3.58D-05. 11 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.73D-11 2.52D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.58D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.999 3.139 217.760 10.633 1.546 108.906 464.371 61.134 495.448 45.229 17.334 182.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2699.100S 2017-09-11T20:44:27.000+02:00 -100.69412 -18.72212 -14.03727 -14.01961 -14.01941 -14.01870 -14.00223 -13.99938 -13.97116 -10.02444 -9.99817 -9.99130 -9.98782 -9.98504 -9.93988 -9.93809 -9.93401 -9.89068 -9.88903 -9.17310 -6.99851 -6.98542 -6.98507 -0.93354 -0.91942 -0.90165 -0.87626 -0.85704 -0.80857 -0.80249 -0.79715 -0.75934 -0.70039 -0.69425 -0.66719 -0.62113 -0.60067 -0.58785 -0.56508 -0.55107 -0.54049 -0.50803 -0.50398 -0.48763 -0.47702 -0.45149 -0.44322 -0.44016 -0.43538 -0.41872 -0.40877 -0.39903 -0.39280 -0.38392 -0.37455 -0.36631 -0.34772 -0.34190 -0.33997 -0.33600 -0.32756 -0.32301 -0.31713 -0.30241 -0.28608 -0.26847 -0.26625 -0.24174 -0.23062 -0.22124 -0.21287 -0.20330 -0.19876 -0.19005 -0.17818 -0.08165 -0.04293 -0.02664 -0.00806 0.02174 0.04352 0.07714 0.08409 0.08493 0.08834 0.09521 0.09637 0.10292 0.11363 0.11741 0.12274 0.12818 0.14145 0.14618 0.14790 0.16097 0.16892 0.17484 0.18356 0.18977 0.19341 0.20211 0.20377 0.20913 0.21273 0.22491 0.23177 0.23595 0.24486 0.25363 0.26586 0.27036 0.27638 0.28226 0.28778 0.29111 0.29922 0.31409 0.33091 0.33322 0.33959 0.34659 0.35346 0.35847 0.36218 0.36979 0.37454 0.38339 0.39130 0.39964 0.40216 0.40787 0.42422 0.42782 0.44012 0.44378 0.44739 0.46010 0.46614 0.47178 0.47745 0.49522 0.50892 0.51665 0.52014 0.53469 0.54321 0.54810 0.55587 0.56821 0.58573 0.60776 0.63491 0.65601 0.67720 0.68619 0.68783 0.70038 0.72749 0.73914 0.74549 0.75532 0.76698 0.78679 0.78964 0.80100 0.80608 0.82997 0.84406 0.86248 0.88087 0.89560 0.90348 0.91774 0.93595 0.94392 0.95022 0.97621 0.98155 0.99163 0.99473 1.01635 1.02222 1.05448 1.06377 1.07928 1.08653 1.08971 1.10463 1.11746 1.12730 1.13506 1.14757 1.15978 1.18811 1.20572 1.22947 1.27217 1.31094 1.37148 1.39496 1.40948 1.43161 1.48317 1.53544 1.62814 1.71125 5.90032 5.92593 5.96068 8.87923 22.31877 22.39233 22.41788 22.51381 22.53385 22.56080 22.61705 22.62919 22.64610 22.66687 31.41537 31.47224 31.48472 31.53296 31.54691 31.55800 31.60522 41.57378 217.78732 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 Cl O N N N N N N N 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 -0.087885 -0.308228 -0.155984 -0.105985 0.138698 -0.629128 -0.075490 -0.620180 -0.598823 -0.358060 -0.361578 0.411169 -0.671431 -0.674453 -0.448923 0.100510 -0.148662 0.053823 0.260791 0.209720 0.248543 0.250173 0.211614 0.249036 0.222887 0.218718 0.210832 0.253387 0.214795 0.307869 0.383499 0.340012 0.310450 0.335550 0.312735 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 Cl O N N N N N N N C C C C C C C C C C -0.087885 -0.308228 -0.155984 -0.105985 0.138698 0.062240 -0.075490 0.030282 0.049461 0.100203 0.100208 0.411169 0.019209 0.004560 -0.448923 0.100510 -0.148662 0.053823 0.260791 0.00000 -1.21679301e+00 -1.34215547e+00 -6.58447591e-01 2.57998739e+02 3.13881106e+00 2.17760465e+02 1.06329105e+01 1.54594463e+00 1.08905887e+02 -5.2916 -4.3085 0.0011 0.0015 0.0023 6.8978 23.0980 40.4679 46.3194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9262 40.4488 46.3108 54.3136 68.7737 78.3454 109.3523 116.1784 136.6507 160.1013 163.4069 201.7956 205.6771 225.2982 240.8740 259.6680 281.4057 309.5376 315.9408 331.6120 352.1724 363.6767 416.6613 427.0085 448.1751 453.3178 470.3016 498.9362 514.7801 527.6917 541.9744 549.3049 570.1178 612.3329 624.9933 645.6317 665.8793 679.3684 704.6530 729.8052 770.5751 773.9509 774.9245 839.0962 852.8654 918.4026 931.3859 975.1983 1016.4958 1031.0976 1051.6831 1067.3344 1085.5747 1092.2861 1096.6140 1163.5280 1177.2193 1212.3080 1261.7655 1288.8827 1302.9382 1322.1544 1343.6514 1356.4802 1358.7005 1380.3691 1390.5531 1411.7411 1424.4633 1448.5338 1456.3553 1462.5233 1467.9639 1473.5380 1482.0663 1484.5703 1492.0033 1541.3675 1552.9371 1578.3159 1610.4100 1635.5165 1689.5446 2985.2780 2991.1831 3000.1624 3023.5370 3071.1616 3075.7158 3087.9462 3090.7945 3103.8537 3107.1664 3270.4301 3534.5058 3555.7716 3626.5607 3673.7393 3706.6245 5.7076 3.6878 3.6961 4.3671 3.9871 3.3260 5.0305 3.2752 4.9790 4.4939 4.7781 1.2950 3.7275 2.6274 1.7194 1.2276 2.0692 3.7756 3.0803 9.7025 8.1358 3.7764 1.5603 2.3060 3.2360 3.1836 3.1957 2.6531 1.4785 1.8386 1.8283 1.5941 3.8424 5.4810 5.7434 5.9703 9.5336 7.5420 9.9882 8.2459 4.2507 1.1654 1.3562 1.1857 2.5164 2.9616 3.4685 3.5676 2.4227 2.1062 1.7182 2.3977 1.8507 2.2045 1.7813 2.5003 2.4529 2.9056 2.6424 3.5248 1.3796 1.9102 1.9641 2.0136 1.4356 1.2349 1.2068 2.7611 3.9365 1.5449 2.9637 1.1417 1.0627 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