Gaussian 09 GINC-KIMIK2027 CBGUSER 000248033 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.0559999999998 0 1 AuxInfo=1/0/N:16,20,18,19,13,14,11,12,15,10,17,1,2,8,9,5,7,6,3,4/E:(3,4)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,19.1,20.1/rA:35ClClO1O1NNNN2NC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6s8;s5;s7s8s11;s6;s6;s3s9s11;s5;s4s7s9;s1s13;s2s14;s7;s13;s13;s14;s14;s16;s16;s16;s9;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14783.inp" -scrdir="/scratch/" chk=000248033.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 000248033 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 13 13 13 14 14 14 16 16 16 18 18 19 19 20 20 20 18 19 15 17 10 11 16 10 13 14 12 17 20 10 12 15 17 28 12 15 18 21 22 19 23 24 25 26 27 29 30 31 32 33 34 35 1.791 1.7893 1.2143 1.2153 1.3923 1.4076 1.4636 1.4299 1.5033 1.4955 1.3946 1.4281 1.4826 1.3919 1.3845 1.4378 1.4238 1.0317 1.425 1.4407 1.5297 1.114 1.1155 1.5272 1.1162 1.1172 1.105 1.114 1.1077 1.1086 1.1064 1.1094 1.1066 1.1046 1.1047 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 10 11 10 10 13 12 12 17 10 15 15 17 5 5 6 5 5 12 7 7 8 6 6 6 18 18 21 6 6 6 19 19 23 3 3 9 5 5 5 25 25 26 4 4 7 1 1 1 13 13 29 2 2 2 14 14 31 7 7 7 33 33 34 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 16 16 13 14 14 17 20 20 12 17 28 28 6 8 8 12 15 15 8 11 11 18 21 22 21 22 22 19 23 24 23 24 24 9 11 11 25 26 27 26 27 27 7 9 9 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 106.6559 128.8041 124.202 113.2391 113.5543 113.1112 119.6948 120.4105 119.8711 104.9269 126.7976 117.4526 115.7496 122.1403 111.6692 125.8661 106.066 130.2413 123.6895 128.4986 120.846 110.6543 108.298 108.2851 113.0087 110.0868 110.0837 107.0492 115.5274 107.8247 107.1752 109.8513 110.7409 105.1657 118.8362 129.3525 111.8101 110.652 110.1995 110.8692 108.4955 109.2846 107.2469 121.6946 121.15 117.1544 107.7254 107.8731 108.101 112.0201 112.3287 108.623 109.6368 107.3583 107.3246 112.4874 111.732 108.0758 110.3332 110.1546 110.1003 108.3987 108.8687 108.943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 10 10 16 16 10 10 10 11 11 11 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 17 17 20 20 12 12 20 20 12 12 12 17 17 17 12 12 10 10 17 17 28 28 15 15 28 28 5 5 15 15 5 5 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 16 16 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 17 17 17 17 20 20 20 20 20 20 10 10 12 12 15 15 15 15 17 17 17 17 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 8 6 8 12 15 12 15 25 26 27 25 26 27 5 8 5 8 18 21 22 18 21 22 19 23 24 19 23 24 8 11 8 11 4 9 4 9 33 34 35 33 34 35 5 6 7 11 3 11 3 11 4 7 4 7 7 8 7 8 3 9 3 9 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 175.5447 1.7295 -11.0024 175.1823 -1.5191 179.1226 -175.3516 5.2902 47.9962 167.99 -73.4311 -139.5935 -19.5998 98.9792 -153.2897 19.6135 75.9272 -111.1696 72.5151 -168.1288 -49.718 -156.4811 -37.125 81.2858 50.4152 173.7031 -73.5284 -80.4313 42.8566 155.6251 179.37 -1.045 1.1396 -179.2754 -179.4195 0.9415 -1.1795 179.1815 62.1477 -57.4936 -177.6621 -116.0796 124.2792 4.1107 -1.1846 -174.7212 179.7954 0.1762 179.6422 0.0032 -0.5248 179.8361 179.9244 -0.4344 0.089 179.7301 -178.803 0.8499 0.6082 -179.7389 -0.4075 179.1836 -179.6663 -0.0752 169.9165 -71.605 50.9765 51.7015 170.18 -67.2385 -66.0798 52.3987 174.9802 -87.4749 31.9012 153.6707 150.3122 -90.3118 31.4577 34.5821 153.9582 -84.2723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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= 12561 NPrTT= 62591 LenC2= 10977 LenP2D= 34490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.33D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00337 0.00368 0.00392 0.00486 0.00613 0.00880 0.01138 0.01165 0.01280 0.01318 0.01346 0.01461 0.01630 0.01686 0.01733 0.01817 0.02488 0.03589 0.04369 0.04597 0.04694 0.04933 0.05429 0.05484 0.05544 0.05865 0.05928 0.07363 0.07398 0.07614 0.07747 0.08863 0.09700 0.12546 0.13164 0.14920 0.15832 0.15937 0.15988 0.16004 0.16014 0.16036 0.16058 0.16118 0.16201 0.16281 0.19904 0.22104 0.22358 0.22799 0.22904 0.23654 0.24060 0.24586 0.24939 0.24998 0.25030 0.25048 0.25192 0.25635 0.26187 0.26523 0.27032 0.29559 0.30604 0.30932 0.31936 0.32041 0.32137 0.32255 0.32312 0.32701 0.32807 0.32821 0.32871 0.32943 0.33024 0.33029 0.33157 0.33182 0.33249 0.34483 0.35059 0.36599 0.37779 0.38415 0.39429 0.40153 0.41001 0.42215 0.42792 0.44908 0.45678 0.45898 0.46847 0.51517 0.87076 0.97793 RFO step: Lambda=-1.94548096D-07. 1 2 3 0.00165517 0.00000122 0.00000000 0.00000074 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.56769 3.56697 2.40536 2.38663 2.63409 2.67193 2.78183 2.63812 2.81549 2.79162 2.62627 2.67598 2.78694 2.59433 2.60884 2.70679 2.67177 1.93602 2.65363 2.71475 2.90099 2.08612 2.08674 2.90652 2.09362 2.07818 2.08618 2.08178 2.08819 2.07579 2.07799 2.07886 2.08125 2.08404 2.08422 2.07856 1.85229 2.27317 2.15715 2.01390 2.14752 2.02777 2.08631 2.10692 2.08984 1.82384 2.26571 2.02075 1.99672 2.20354 1.95643 2.12065 1.84151 2.29470 2.14658 2.19399 2.13904 1.95012 1.92453 1.88886 1.93436 1.90878 1.90890 1.89798 2.00769 1.87613 1.93396 1.87597 1.90312 1.86023 2.11212 2.24911 1.92191 1.92543 1.87820 1.93876 1.91259 1.92262 1.88515 2.14970 2.12682 2.00666 1.89683 1.84826 1.85080 1.94958 1.96407 1.94705 1.93520 1.84412 1.84064 1.96903 1.93852 1.92987 1.92121 1.92408 1.87630 1.89676 1.92369 1.92196 3.09816 0.03327 -0.00727 -3.07216 -0.02958 -3.14097 3.07888 -0.03251 0.82947 2.91528 -1.30773 -2.27042 -0.18460 1.87557 -2.88620 0.17202 0.72586 -2.49910 1.34424 -2.85179 -0.77202 -2.23458 -0.14743 1.93234 1.41202 -2.78267 -0.75637 -1.25568 0.83282 2.85912 3.13638 0.00504 0.01045 -3.12089 -3.13520 0.00771 -0.00912 3.13380 1.02869 -1.06358 3.12437 -2.09721 2.09371 -0.00152 -0.02221 -3.09126 -3.13004 0.00225 3.12967 -0.00233 -0.01374 3.13744 3.13362 -0.00927 -0.00616 3.13413 -3.13307 0.01749 -0.01846 3.13210 -0.00817 3.12287 -3.11506 0.01598 3.09064 -1.15971 1.04622 1.01560 3.04844 -1.02882 -1.06119 0.97165 -3.10561 -1.24893 0.81559 2.99366 2.94566 -1.27300 0.90507 0.93560 3.00012 -1.10500 -0.00001 0.00002 -0.00011 -0.00016 -0.00001 0.00008 -0.00004 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00006 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00008 -0.00001 0.00000 -0.00001 -0.00010 0.00007 0.00002 0.00006 0.00001 0.00000 0.00001 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-0.00015 -0.00014 -0.00004 -0.00003 0.00037 -0.00004 0.00027 -0.00015 -0.00009 -0.00009 -0.00008 0.00002 0.00002 0.00003 -0.00012 -0.00017 0.00011 0.00009 0.00037 -0.00031 0.00039 -0.00028 -0.00012 0.00029 -0.00014 0.00027 -0.00004 -0.00003 0.00011 0.00012 -0.00045 0.00029 -0.00065 0.00009 -0.00009 -0.00013 -0.00007 -0.00002 -0.00006 0.00000 0.00010 0.00006 0.00012 -0.00060 -0.00052 -0.00044 -0.00054 -0.00045 -0.00037 -0.00055 -0.00047 -0.00039 0.00011 0.00023 -0.00010 -0.00018 0.00005 0.00022 -0.00008 0.00008 -0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00003 -0.00012 -0.00001 0.00014 0.00002 -0.00008 0.00008 -0.00009 0.00004 -0.00006 -0.00021 0.00002 -0.00007 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00004 -0.00003 0.00002 0.00000 0.00008 0.00033 -0.00039 0.00008 0.00038 -0.00010 0.00010 -0.00009 -0.00001 0.00022 0.00012 0.00002 -0.00014 0.00048 -0.00021 -0.00029 -0.00004 -0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00005 0.00007 -0.00022 0.00015 -0.00008 0.00003 0.00013 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-0.00044 -0.00054 0.00022 0.00037 0.00028 0.00058 0.00059 0.00045 -0.00024 -0.00023 -0.00038 -0.00006 -0.00031 0.00004 -0.00021 0.00040 0.00021 0.00030 0.00012 -0.00123 -0.00128 -0.00117 -0.00114 -0.00118 -0.00108 -0.00015 0.00003 0.00029 0.00052 0.00105 -0.00100 0.00116 -0.00089 0.00033 0.00051 0.00022 0.00040 -0.00046 -0.00067 -0.00028 -0.00050 -0.00120 0.00106 -0.00142 0.00084 -0.00040 -0.00041 -0.00035 -0.00054 -0.00054 -0.00048 -0.00050 -0.00051 -0.00045 0.00072 0.00066 0.00079 0.00065 0.00059 0.00072 0.00082 0.00076 0.00090 3.56785 3.56729 2.40525 2.38646 2.63412 2.67205 2.78182 2.63821 2.81550 2.79158 2.62629 2.67598 2.78695 2.59436 2.60870 2.70675 2.67192 1.93602 2.65358 2.71485 2.90092 2.08615 2.08671 2.90631 2.09365 2.07814 2.08617 2.08179 2.08818 2.07581 2.07799 2.07885 2.08127 2.08402 2.08425 2.07855 1.85234 2.27349 2.15682 2.01401 2.14782 2.02770 2.08643 2.10682 2.08983 1.82399 2.26577 2.02081 1.99661 2.20391 1.95628 2.12041 1.84149 2.29470 2.14661 2.19407 2.13898 1.95010 1.92464 1.88888 1.93425 1.90884 1.90886 1.89795 2.00788 1.87615 1.93392 1.87587 1.90314 1.86012 2.11220 2.24907 1.92188 1.92562 1.87805 1.93876 1.91231 1.92275 1.88526 2.14979 2.12686 2.00654 1.89677 1.84829 1.85072 1.94958 1.96422 1.94701 1.93524 1.84390 1.84060 1.96932 1.93845 1.92984 1.92119 1.92413 1.87635 1.89678 1.92373 1.92182 3.09768 0.03302 -0.00880 -3.07346 -0.02904 -3.14062 3.08039 -0.03119 0.83207 2.91757 -1.30541 -2.26903 -0.18353 1.87667 -2.88698 0.17100 0.72431 -2.50089 1.34365 -2.85224 -0.77256 -2.23436 -0.14706 1.93262 1.41260 -2.78208 -0.75592 -1.25592 0.83259 2.85874 3.13632 0.00474 0.01049 -3.12110 -3.13480 0.00792 -0.00882 3.13391 1.02746 -1.06486 3.12320 -2.09835 2.09252 -0.00260 -0.02236 -3.09123 -3.12974 0.00277 3.13072 -0.00333 -0.01259 3.13655 3.13395 -0.00876 -0.00594 3.13453 -3.13353 0.01681 -0.01874 3.13160 -0.00936 3.12393 -3.11648 0.01681 3.09023 -1.16012 1.04587 1.01506 3.04789 -1.02930 -1.06169 0.97114 -3.10606 -1.24821 0.81625 2.99445 2.94631 -1.27241 0.90579 0.93642 3.00088 -1.10410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000023 0.007562 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.465813e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 13 13 13 14 14 14 16 16 16 18 18 19 19 20 20 20 18 19 15 17 10 11 16 10 13 14 12 17 20 10 12 15 17 28 12 15 18 21 22 19 23 24 25 26 27 29 30 31 32 33 34 35 1.8879 1.8876 1.2729 1.2629 1.3939 1.4139 1.4721 1.396 1.4899 1.4773 1.3898 1.4161 1.4748 1.3729 1.3805 1.4324 1.4138 1.0245 1.4042 1.4366 1.5351 1.1039 1.1043 1.5381 1.1079 1.0997 1.104 1.1016 1.105 1.0985 1.0996 1.1001 1.1014 1.1028 1.1029 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 10 11 10 10 13 12 12 17 10 15 15 17 5 5 6 5 5 12 7 7 8 6 6 6 18 18 21 6 6 6 19 19 23 3 3 9 5 5 5 25 25 26 4 4 7 1 1 1 13 13 29 2 2 2 14 14 31 7 7 7 33 33 34 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 16 16 13 14 14 17 20 20 12 17 28 28 6 8 8 12 15 15 8 11 11 18 21 22 21 22 22 19 23 24 23 24 24 9 11 11 25 26 27 26 27 27 7 9 9 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 106.1284 130.2431 123.5955 115.3881 123.0441 116.1824 119.5368 120.7179 119.7393 104.4984 129.8155 115.7806 114.4038 126.2533 112.0949 121.5041 105.5108 131.4766 122.9901 125.7063 122.5579 111.7336 110.2676 108.2236 110.8306 109.3649 109.372 108.7465 115.0321 107.4946 110.8078 107.4853 109.0409 106.5835 121.0155 128.8642 110.1176 110.3191 107.613 111.083 109.5832 110.1579 108.0113 123.169 121.8579 114.9731 108.6806 105.8975 106.043 111.7028 112.5327 111.5579 110.8788 105.6605 105.4611 112.817 111.069 110.5733 110.0774 110.2416 107.5041 108.6761 110.2195 110.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 16 16 10 10 16 16 10 10 10 11 11 11 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 17 17 20 20 12 12 20 20 12 12 12 17 17 17 12 12 10 10 17 17 28 28 15 15 28 28 5 5 15 15 5 5 12 12 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 16 16 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 17 17 17 17 20 20 20 20 20 20 10 10 12 12 15 15 15 15 17 17 17 17 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 8 6 8 12 15 12 15 25 26 27 25 26 27 5 8 5 8 18 21 22 18 21 22 19 23 24 19 23 24 8 11 8 11 4 9 4 9 33 34 35 33 34 35 5 6 7 11 3 11 3 11 4 7 4 7 7 8 7 8 3 9 3 9 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 177.5114 1.9062 -0.4167 -176.0218 -1.6948 -179.9643 176.4066 -1.8629 47.525 167.0333 -74.9272 -130.0853 -10.577 107.4625 -165.3673 9.8558 41.5889 -143.188 77.0196 -163.3957 -44.2335 -128.032 -8.4472 110.7149 80.9026 -159.4352 -43.3368 -71.9452 47.7169 163.8154 179.7012 0.2889 0.5987 -178.8136 -179.6338 0.4419 -0.5224 179.5532 58.9395 -60.9386 179.0134 -120.1612 119.9607 -0.0873 -1.2726 -177.1162 -179.3378 0.1289 179.3171 -0.1334 -0.7875 179.7621 179.5434 -0.5311 -0.3532 179.5723 -179.5119 1.0019 -1.0576 179.4561 -0.4678 178.9273 -178.4797 0.9154 177.0804 -66.4466 59.9439 58.1895 174.6625 -58.947 -60.8017 55.6713 -177.9382 -71.5586 46.7299 171.5238 168.7741 -72.9374 51.8566 53.6057 171.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0559999999998 AuxInfo=1/0/N:16,20,18,19,13,14,11,12,15,10,17,1,2,8,9,5,7,6,3,4/E:(3,4)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,19.1,20.1/rA:35ClClO1O1NNNN2NC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6s8;s5;s7s8s11;s6;s6;s3s9s11;s5;s4s7s9;s1s13;s2s14;s7;s13;s13;s14;s14;s16;s16;s16;s9;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.223305 0.000000 8.603665 5.329087 0.000000 8.810960 6.895654 4.586637 0.000000 5.829864 3.373351 3.122953 5.424441 0.000000 4.028543 3.485797 5.590536 7.148251 2.470154 0.000000 6.686154 5.129955 4.149369 2.310836 3.591726 4.923823 0.000000 4.715735 3.725744 4.712449 4.802008 2.303716 2.512813 2.503154 0.000000 8.374797 5.694538 2.286020 2.300963 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5.264850 2.060453 7.930288 8.192466 4.551719 8.761359 7.555963 8.663069 7.377160 6.086698 4.667446 5.824671 0.000000 2.430442 5.954672 6.614553 6.706086 3.980249 2.809638 4.537899 2.725373 6.144771 2.926104 4.418723 3.739075 2.193268 4.189993 5.696716 4.988108 5.764631 1.098463 5.202909 4.577945 3.093047 2.500562 4.346052 4.774981 4.729017 5.694204 5.677970 7.113215 0.000000 2.433299 6.114720 7.374737 8.316377 4.520147 2.770733 6.106035 3.983144 7.415703 3.559570 5.393838 5.073296 2.204450 3.676007 6.682934 5.076356 7.273905 1.099623 4.893177 6.309672 2.533634 3.102746 3.377918 4.259496 4.484767 5.916021 5.649813 8.367706 1.817540 0.000000 5.340769 2.427781 7.444346 8.661173 4.544155 2.768737 6.441325 4.240757 7.641318 3.620696 5.524467 5.331916 2.914929 2.210910 6.816430 5.017673 7.581525 4.429833 1.100088 6.712663 2.569700 2.947496 2.606676 3.097489 5.149240 6.063484 4.627259 8.588111 5.045118 4.845271 0.000000 6.649339 2.425746 7.462910 9.584222 4.824337 3.481058 7.461223 5.329802 8.186716 4.338734 6.004138 6.219548 4.133486 2.190100 7.129203 4.753876 8.422552 5.505363 1.101350 8.007777 3.721288 4.488761 2.443368 2.536531 4.807648 5.769004 4.078480 9.050306 6.150299 5.611002 1.809607 0.000000 6.049826 5.838504 6.143959 3.606159 4.858152 5.175415 2.123179 2.925928 4.378191 4.244495 4.120189 2.791730 5.045513 6.357707 4.886493 6.313133 3.224394 5.401184 6.426434 1.102828 5.972450 4.202380 7.163922 6.826835 6.899794 6.671480 6.707792 5.206838 4.739114 6.381458 6.102601 7.503521 0.000000 5.377113 6.767142 6.153647 3.600352 4.879231 5.186614 2.125310 2.947093 4.383834 4.274804 4.142979 2.807662 4.944620 6.579125 4.900356 6.315126 3.225065 4.772774 7.033080 1.102923 5.974580 4.323301 7.243227 7.017565 6.694245 6.610914 6.965809 5.208825 3.866693 5.667568 6.776412 8.133303 1.792108 0.000000 7.126878 7.272935 6.095173 2.332201 5.612861 6.426272 2.088212 4.020961 3.917496 5.313788 4.538269 3.370747 6.406262 7.690254 4.867659 7.007505 2.514551 6.453663 7.952487 1.099927 7.423678 5.704637 8.503392 8.010865 7.605469 7.113418 7.567175 4.518998 5.574954 7.338165 7.749009 9.032067 1.806808 1.805791 0.000000 0.3203267 0.1912286 0.1431811 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= 237 238 238 238 238 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 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= 12561 NPrTT= 62591 LenC2= 10880 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.29D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1770.91295695243 -1770.61127507617 0.301681876263 -1771.16509107459 -0.553815998423 -1771.19992608574 -0.034835011147 -1771.26547096162 -0.065544875879 -1771.27254196725 -0.007071005638 -1771.27382861882 -0.001286651566 -1771.27389495012 -0.000066331298 -1771.27392436039 -0.000029410270 -1771.27422379465 -0.000299434264 -1771.27422250569 0.000001288967 -1771.27422455289 -0.000002047207 -1771.27422460542 -0.000000052528 -1771.27422471450 -0.000000109080 -1771.27422472006 -0.000000005561 -1771.27422472040 -0.000000000337 -1771.27422472041 -0.000000000015 -1771.27422472037 0.000000000047 -1771.27422472 18 1.765204956261e+03 -7.974331493780e+03 2.536784235860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21523888e+00 1.90496508e-01 -5.12566907e-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 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018434661 -0.015819151 0.027755390 0.030423393 0.001628376 -0.024674437 0.009984188 0.075242376 -0.033311557 0.055965433 -0.036848316 0.012356470 0.005881171 -0.005099446 0.000999367 0.007941137 -0.018852426 -0.004599678 -0.005667409 0.000211295 -0.000468083 -0.008234939 0.007230506 -0.001068756 -0.015844220 -0.012410853 0.006185279 0.005549791 -0.000072380 0.010198022 -0.002094095 -0.014391006 0.004551998 0.000242290 0.019921472 -0.008001786 0.001700285 0.002777060 -0.004617436 -0.011384894 0.019634434 0.002763234 -0.001140777 -0.059510809 0.025771939 0.000242441 0.012596748 -0.002476269 -0.041455218 0.029974687 -0.009814189 0.019565091 0.014273215 -0.014088402 -0.026149845 -0.014484979 0.013109075 0.001456810 -0.001455080 0.001166044 0.006294006 0.003233297 0.000808030 0.001271963 0.004632127 0.000370472 0.006809774 -0.001528911 0.001516616 -0.002538415 -0.008393566 -0.000833514 -0.000698649 -0.002952493 0.000348494 -0.004594453 -0.007946003 0.002042945 0.000006519 -0.001128448 0.001439088 -0.006640082 -0.002203843 0.001522648 -0.005041610 -0.000240216 -0.002782392 -0.001353086 -0.004028881 -0.003150950 -0.001302544 0.005085832 -0.000721257 0.001821236 0.002511784 0.001852758 -0.000176071 0.001197122 -0.000213157 -0.000074804 0.001172837 -0.001154516 -0.002329756 0.006043637 -0.002781488 0.075242376 0.015839722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1771.29800917922 -1771.29803098414 -0.000021804914 -1771.29803084758 0.000000136555 -1771.29803107029 -0.000000222712 -1771.29803111441 -0.000000044116 -1771.29803112146 -0.000000007051 -1771.29803112213 -0.000000000672 -1771.29803112220 -0.000000000073 -1771.29803112214 0.000000000063 -1771.29803112 9 1.764867823621e+03 -7.919130119548e+03 2.509275670336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710174 -100.696453 -18.744159 -18.743657 -14.082056 -14.067186 -14.062874 -14.048561 -14.009800 -10.043223 -10.022495 -10.021170 -9.987865 -9.984692 -9.982770 -9.966200 -9.962412 -9.952604 -9.950973 -9.932692 -9.188775 -9.175081 -7.014572 -7.001013 -7.000830 -7.000588 -6.987295 -6.986966 -0.986590 -0.970902 -0.949841 -0.903798 -0.889836 -0.851339 -0.834425 -0.795744 -0.780105 -0.729241 -0.710543 -0.688645 -0.670591 -0.660850 -0.625358 -0.608026 -0.596861 -0.572567 -0.540657 -0.526053 -0.517327 -0.481494 -0.477432 -0.464943 -0.451172 -0.445903 -0.438598 -0.431051 -0.425517 -0.422324 -0.410085 -0.406284 -0.391576 -0.386711 -0.378387 -0.375800 -0.372849 -0.364725 -0.361116 -0.354795 -0.350771 -0.346857 -0.342921 -0.298704 -0.280216 -0.273513 -0.268234 -0.263711 -0.260453 -0.253184 -0.240147 -0.237957 -0.227815 -0.213546 -0.185199 -0.067075 -0.051732 -0.038789 -0.025953 -0.008444 0.050468 0.051868 0.057276 0.065786 0.072920 0.073576 0.077635 0.080925 0.089734 0.098935 0.102320 0.108918 0.114949 0.121557 0.124986 0.135805 0.143208 0.150614 0.154662 0.168794 0.171441 0.172173 0.176778 0.182070 0.192095 0.196324 0.198014 0.201757 0.214829 0.220935 0.226036 0.233047 0.237342 0.252256 0.255502 0.257866 0.270566 0.274690 0.281303 0.284045 0.288872 0.293830 0.311948 0.315030 0.328850 0.331928 0.334549 0.337707 0.351996 0.371661 0.374137 0.377664 0.384134 0.395392 0.399013 0.409784 0.411364 0.429049 0.432201 0.443107 0.450883 0.461121 0.475303 0.484440 0.487865 0.510695 0.533715 0.541422 0.576226 0.580659 0.589423 0.607107 0.618276 0.627206 0.658603 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0.11403 -0.08083 0.21003 0.58224 0.17704 0.23069 -0.07871 0.40843 -0.29410 -0.23087 -0.50223 0.40869 -0.50889 -0.68734 -0.12348 0.13413 0.23213 0.35956 0.23560 0.55577 -0.33866 -0.08366 0.41223 0.23001 -0.07276 -0.13956 0.10253 -0.11528 0.50249 0.17818 -0.09234 1.07624 1.26516 1.40921 -0.25818 -1.12114 -0.35140 -0.96733 -0.84441 0.22591 -0.30118 0.09090 0.10953 0.39808 -0.32634 -0.25667 -0.10061 -0.06845 -0.00173 -0.00365 0.00256 0.00053 0.00334 0.01176 0.00235 -0.00430 -0.03374 0.03016 -0.01117 -0.00352 -0.00094 0.03711 -0.12136 0.01786 -0.02257 -0.00288 -0.04657 -0.00136 0.01052 0.03963 -0.02284 0.03622 -0.00169 -0.00554 0.00046 -0.00078 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22404 0.97399 1.01223 1.08211 0.92826 1.79837 1.79454 1.79450 0.22809 0.22836 0.22840 0.86294 0.81450 0.81327 0.88659 0.81176 0.83193 0.74384 1.22403 0.97412 1.01208 1.08446 0.92745 1.78850 1.80222 1.79650 0.22862 0.22779 0.22811 0.73987 0.91164 0.84022 0.67816 0.97293 0.85834 1.13252 0.85919 0.97067 0.86982 1.29410 1.03349 1.04766 0.44778 0.27683 0.35197 1.13252 0.85920 0.97280 0.85482 1.09916 1.16660 1.11623 0.28332 0.38113 0.39852 1.15915 0.83104 0.82204 0.72504 0.96007 1.01117 1.11901 0.09658 0.15119 0.32358 1.15913 0.83113 0.80935 0.73179 0.92596 1.14734 1.01165 0.03306 0.30150 0.19936 1.15913 0.83108 0.82180 0.70634 0.96004 1.02755 1.11550 0.03658 0.17940 0.32937 1.15971 0.83032 0.87609 0.77200 0.91509 1.03196 0.99297 -0.04123 0.27024 0.31318 1.15920 0.83109 0.82998 0.73584 0.99668 1.01317 1.10203 0.20508 0.16934 0.36190 1.17432 0.81429 0.77521 0.21046 0.85785 0.84377 0.85286 -0.10967 0.14135 0.17152 1.17412 0.81410 0.74465 0.32295 0.83567 0.90350 0.92113 -0.08780 0.05263 0.17033 1.17424 0.81406 0.76545 0.29977 0.85755 0.88821 0.85943 -0.05853 0.11351 0.16919 1.17433 0.81420 0.73721 0.62338 0.92414 0.89340 0.81642 0.15224 0.16720 0.01011 1.17432 0.81420 0.73276 0.63521 0.89496 0.90823 0.83525 0.20217 0.12740 0.09953 1.17448 0.81401 0.78525 0.20153 0.87995 0.83236 0.79555 0.17440 0.08154 0.13821 1.17421 0.81435 0.73252 0.73778 0.98812 0.79959 0.91493 0.22879 0.11672 0.16452 1.17444 0.81439 0.78774 0.14665 0.85876 0.83401 0.81059 0.11829 0.13575 0.15468 1.17447 0.81406 0.73451 0.78408 0.92805 0.85025 0.80375 0.25414 0.17192 0.08351 1.17447 0.81411 0.73480 0.76579 0.77618 0.94328 0.86582 0.11773 0.19549 0.15756 1.17423 0.81437 0.73578 0.70869 0.99361 0.79940 0.90283 0.19361 0.11696 0.17587 0.51439 0.26563 0.50706 0.21377 0.51104 0.24647 0.51536 0.21149 0.51063 0.25625 0.50045 0.19420 0.50930 0.24683 0.48302 0.15550 0.50820 0.19101 0.51035 0.22808 0.50997 0.21280 0.50857 0.22052 0.50914 0.24386 0.50949 0.24664 0.50321 0.22500 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 Cl O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.057727 -0.038886 -0.284040 -0.264293 -0.198867 -0.150271 -0.166809 -0.120329 -0.404321 0.268041 0.148724 0.117135 -0.312632 -0.424032 0.122727 -0.671529 0.164696 -0.598734 -0.545232 -0.615354 0.219977 0.279164 0.242482 0.273144 0.233115 0.305343 0.243872 0.361479 0.300792 0.261571 0.277222 0.270905 0.247006 0.243869 0.271791 0.00000 -2.87567152e+00 7.19231867e-01 -3.96933644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3092 1.8281 -1.0089 7.6016 -135.7278 -133.6414 -143.6385 -8.3837 13.3800 3.4882 1.9414 4.0278 -5.9692 -8.3837 13.3800 3.4882 -11.9309 13.8085 5.4437 15.2748 54.5534 -67.0771 67.4877 22.0431 13.4889 8.2924 -5846.4181 -1365.5348 -2969.7924 41.4736 321.8869 -207.5897 418.2344 311.9912 437.1998 -1278.8039 -1521.6685 -710.9368 233.4898 131.0980 -139.5327 0 -1771.2980311 7.356E-9 5.096E-5 1.4433903,2.9945913,-4.4379817,-6.2331034,9.9476905,2.5934081 C01 [X(C11H15Cl2N5O2)] -2.8756715 0.7192319 -0.3969336 @ -0.000006682 0.000005609 -0.000007742 0.000018375 -0.000005696 -0.000012521 -0.000022559 -0.000120392 0.000008712 -0.000132134 0.000089584 -0.000035555 -0.000076935 0.000052157 0.000013317 -0.000011818 -0.000004808 0.000029910 0.000004759 0.000032435 -0.000031125 0.000056683 0.000079740 0.000011792 -0.000076820 0.000006617 -0.000045376 0.000027620 -0.000006641 -0.000034021 0.000078740 -0.000114552 -0.000013332 -0.000060578 -0.000029656 -0.000023602 -0.000036926 -0.000011023 0.000024140 -0.000003549 -0.000032057 -0.000053849 0.000061849 0.000257032 0.000074708 0.000013905 -0.000056336 0.000000507 0.000182489 -0.000173605 0.000106612 -0.000017934 -0.000021215 -0.000041279 0.000009145 0.000039647 0.000072704 -0.000014113 -0.000000299 -0.000009338 -0.000004961 -0.000001924 -0.000010441 0.000000679 0.000015410 -0.000016912 -0.000001176 -0.000008433 -0.000015796 -0.000000498 -0.000009976 -0.000003441 0.000013717 0.000011088 0.000000274 -0.000005465 0.000006707 0.000012681 0.000001912 0.000004551 -0.000003825 0.000016078 -0.000009236 0.000012904 -0.000001488 0.000000623 0.000001079 -0.000000703 0.000003810 0.000004053 0.000003562 -0.000008522 -0.000039136 -0.000006432 0.000018199 -0.000004376 -0.000000828 0.000003007 0.000007784 0.000000739 -0.000007535 0.000010626 -0.000008651 -0.000004312 0.000009866 305.0559999999998 AuxInfo=1/0/N:16,20,18,19,13,14,11,12,15,10,17,1,2,8,9,5,7,6,3,4/E:(3,4)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,19.1,20.1/rA:35ClClO1O1NNNN2NC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6s8;s5;s7s8s11;s6;s6;s3s9s11;s5;s4s7s9;s1s13;s2s14;s7;s13;s13;s14;s14;s16;s16;s16;s9;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000248033 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H15Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0559999999998 0 1 AuxInfo=1/0/N:16,20,18,19,13,14,11,12,15,10,17,1,2,8,9,5,7,6,3,4/E:(3,4)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,19.1,20.1/rA:35ClClO1O1NNNN2NC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6s8;s5;s7s8s11;s6;s6;s3s9s11;s5;s4s7s9;s1s13;s2s14;s7;s13;s13;s14;s14;s16;s16;s16;s9;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15606.inp" -scrdir="/scratch/" chk=000248033-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 000248033 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000079 0.086023 0.029033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.091531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.6886491327 246 564 246 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 305.0559999999998 AuxInfo=1/0/N:16,20,18,19,13,14,11,12,15,10,17,1,2,8,9,5,7,6,3,4/E:(3,4)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,19.1,20.1/rA:35ClClO1O1NNNN2NC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6s8;s5;s7s8s11;s6;s6;s3s9s11;s5;s4s7s9;s1s13;s2s14;s7;s13;s13;s14;s14;s16;s16;s16;s9;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.047201 0.000000 8.950978 5.802447 0.000000 8.704221 7.590479 4.692809 0.000000 6.086073 3.629318 3.172482 5.482670 0.000000 4.147156 3.383855 5.660890 7.110798 2.488641 0.000000 6.534985 5.701367 4.203720 2.357376 3.580799 4.815486 0.000000 4.631709 4.109909 4.749998 4.814076 2.295061 2.415922 2.465127 0.000000 8.418924 6.264435 2.356001 2.340711 3.740663 5.895545 2.386365 4.071376 0.000000 4.823032 3.407049 4.462845 5.768522 1.393901 1.396031 3.530983 1.372861 4.504002 0.000000 6.664257 4.399027 2.445142 4.105958 1.413921 3.604349 2.450264 2.305096 2.351799 2.244352 0.000000 5.856496 4.622266 3.701707 3.596155 2.243429 3.517602 1.389761 1.380538 2.699101 2.177065 1.404239 0.000000 2.788824 4.309939 6.882710 7.540962 3.765309 1.489891 5.186584 2.766226 6.734174 2.439714 4.622235 4.112321 0.000000 5.152879 2.828053 6.138005 8.218789 3.141745 1.477262 5.999271 3.707388 6.782693 2.525923 4.449989 4.659085 2.518797 0.000000 8.014588 5.368600 1.272859 3.702324 2.598762 4.989191 2.934628 3.669352 1.432371 3.662081 1.436585 2.496495 6.053227 5.702364 0.000000 6.997886 3.918189 3.166082 6.604745 1.472084 3.170476 4.937234 3.730891 4.563337 2.600236 2.543541 3.664280 4.618534 3.242002 3.183684 0.000000 7.875206 6.494614 3.701334 1.262949 4.220777 5.934285 1.416068 3.729567 1.413842 4.567682 2.843972 2.424266 6.483414 7.007666 2.577617 5.353509 0.000000 1.887940 5.710403 7.194236 7.626851 4.287574 2.482139 5.369538 3.233590 6.942179 3.116746 4.998423 4.432114 1.535138 3.651196 6.352155 5.128890 6.634340 0.000000 5.858082 1.887561 6.780832 8.580244 3.981053 2.543765 6.412805 4.250862 7.288044 3.338237 5.099210 5.188229 3.214571 1.538065 6.308332 4.187758 7.430000 4.646924 0.000000 6.173047 6.364308 5.678460 2.847408 4.713452 5.343340 1.474783 2.952502 3.754641 4.277294 3.796289 2.490048 5.310663 6.623924 4.409150 6.152217 2.500429 5.412537 6.919196 0.000000 2.932419 4.477225 7.752313 8.601730 4.585285 2.113558 6.244396 3.810034 7.752178 3.338778 5.575798 5.152624 1.103926 2.508343 6.999795 5.228228 7.539281 2.167753 3.002158 6.331592 0.000000 2.957480 4.255258 7.004368 7.056938 4.027183 2.146918 4.724628 2.468053 6.531985 2.635615 4.618865 3.839929 1.104256 3.195880 6.042695 5.107633 6.091679 2.168091 3.483002 4.626490 1.794875 0.000000 4.908105 3.788547 7.054423 9.143279 4.056454 2.096126 6.881164 4.501325 7.740289 3.378495 5.391273 5.551420 2.663206 1.107896 6.651240 4.032276 7.938550 3.587594 2.148734 7.416699 2.278072 3.540186 0.000000 6.032635 2.935645 5.533768 8.229082 2.847451 2.132115 6.151061 4.089869 6.536457 2.754763 4.233974 4.771433 3.444059 1.099726 5.310518 2.473527 6.980943 4.378710 2.163028 6.988351 3.553566 4.129547 1.769834 0.000000 6.634865 4.510573 4.004726 7.345647 2.124711 3.072747 5.580741 4.114421 5.375192 2.882949 3.314672 4.272304 4.446444 3.083199 4.034309 1.103959 6.096992 4.759521 4.321683 6.701612 4.960741 5.143361 3.603548 2.293618 0.000000 7.854468 4.737040 2.321739 6.351966 2.088545 4.193006 5.029438 4.341405 4.132490 3.425481 2.599030 3.932540 5.597956 4.343100 2.706194 1.101630 5.153283 5.978928 5.231780 6.379916 6.275544 6.030662 5.117554 3.541893 1.802100 0.000000 7.484473 3.228477 3.682550 7.189238 2.135042 3.408504 5.526738 4.230307 5.156144 3.049254 3.195580 4.257526 4.895359 3.046649 3.791317 1.105021 5.950912 5.671468 3.676529 6.703262 5.345037 5.343041 3.898027 2.146146 1.811234 1.785347 0.000000 9.409233 7.075462 2.539442 2.507635 4.622936 6.871790 3.292805 5.095841 1.024499 5.487513 3.284235 3.723092 7.748366 7.700138 2.092309 5.264849 2.060453 7.930288 8.192466 4.551719 8.761359 7.555963 8.663068 7.377160 6.086698 4.667446 5.824671 0.000000 2.430442 5.954673 6.614554 6.706086 3.980249 2.809638 4.537899 2.725373 6.144771 2.926104 4.418723 3.739075 2.193269 4.189994 5.696717 4.988108 5.764630 1.098463 5.202910 4.577945 3.093047 2.500562 4.346052 4.774982 4.729017 5.694205 5.677970 7.113215 0.000000 2.433298 6.114721 7.374738 8.316378 4.520148 2.770733 6.106035 3.983144 7.415704 3.559570 5.393839 5.073296 2.204449 3.676007 6.682934 5.076356 7.273905 1.099623 4.893177 6.309672 2.533634 3.102746 3.377918 4.259496 4.484767 5.916022 5.649814 8.367706 1.817540 0.000000 5.340769 2.427781 7.444347 8.661173 4.544155 2.768737 6.441325 4.240757 7.641318 3.620696 5.524467 5.331917 2.914929 2.210909 6.816430 5.017673 7.581525 4.429832 1.100087 6.712663 2.569700 2.947497 2.606675 3.097489 5.149240 6.063485 4.627259 8.588112 5.045118 4.845270 0.000000 6.649339 2.425746 7.462910 9.584222 4.824337 3.481058 7.461223 5.329802 8.186716 4.338735 6.004138 6.219549 4.133486 2.190100 7.129203 4.753877 8.422552 5.505363 1.101351 8.007777 3.721288 4.488762 2.443368 2.536532 4.807648 5.769004 4.078481 9.050307 6.150300 5.611003 1.809608 0.000000 6.049826 5.838505 6.143959 3.606159 4.858152 5.175415 2.123180 2.925928 4.378191 4.244494 4.120190 2.791730 5.045513 6.357707 4.886494 6.313133 3.224394 5.401184 6.426434 1.102828 5.972450 4.202380 7.163922 6.826835 6.899794 6.671481 6.707792 5.206839 4.739115 6.381458 6.102601 7.503522 0.000000 5.377113 6.767143 6.153647 3.600352 4.879230 5.186614 2.125310 2.947094 4.383834 4.274803 4.142980 2.807663 4.944620 6.579125 4.900356 6.315126 3.225064 4.772774 7.033080 1.102923 5.974580 4.323301 7.243227 7.017565 6.694245 6.610914 6.965809 5.208825 3.866694 5.667569 6.776413 8.133304 1.792108 0.000000 7.126877 7.272935 6.095173 2.332201 5.612860 6.426272 2.088212 4.020961 3.917495 5.313787 4.538269 3.370747 6.406262 7.690253 4.867660 7.007505 2.514551 6.453662 7.952486 1.099927 7.423678 5.704636 8.503391 8.010864 7.605469 7.113418 7.567175 4.518998 5.574953 7.338164 7.749009 9.032067 1.806808 1.805790 0.000000 C11H15Cl2N5O2 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 0 305.0559999999998 AuxInfo=1/0/N:16,20,18,19,13,14,11,12,15,10,17,1,2,8,9,5,7,6,3,4/E:(3,4)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,19.1,20.1/rA:35ClClO1O1NNNN2NC3C3C3CCC3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6s8;s5;s7s8s11;s6;s6;s3s9s11;s5;s4s7s9;s1s13;s2s14;s7;s13;s13;s14;s14;s16;s16;s16;s9;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203267 0.1912286 0.1431811 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= 12561 NPrTT= 62591 LenC2= 10880 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.29D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1770.92902144822 -1770.51950208698 0.409519361240 -1771.17411993566 -0.654617848678 -1771.23767351382 -0.063553578162 -1771.28785565905 -0.050182145230 -1771.29613947511 -0.008283816060 -1771.29789456710 -0.001755091991 -1771.29796425195 -0.000069684846 -1771.29799802284 -0.000033770896 -1771.29792830246 0.000069720384 -1771.29792340514 0.000004897317 -1771.29792931493 -0.000005909786 -1771.29792918407 0.000000130861 -1771.29792940694 -0.000000222874 -1771.29792941553 -0.000000008584 -1771.29792941598 -0.000000000453 -1771.29792941596 0.000000000021 -1771.29792941597 -0.000000000009 -1771.29792942 18 1.764868466853e+03 -7.919131397737e+03 2.509276352335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062742. 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= 30381 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= 1.35D-14 1.00D-09 XBig12= 4.86D+02 1.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.57D+02 1.83D+00. 105 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 7.59D-01 1.18D-01. 105 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 6.76D-04 2.31D-03. 81 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.15D-07 3.46D-05. 17 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 9.96D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.58D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.695 -3.116 181.607 -1.235 29.597 126.793 439.607 -29.581 334.866 -13.394 95.079 229.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3165S 2018-01-28T02:33:07.000+01:00 -100.71011 -100.69643 -18.74417 -18.74366 -14.08206 -14.06719 -14.06285 -14.04856 -14.00980 -10.04323 -10.02248 -10.02118 -9.98788 -9.98469 -9.98277 -9.96619 -9.96241 -9.95262 -9.95098 -9.93269 -9.18872 -9.17506 -7.01452 -7.00096 -7.00081 -7.00054 -6.98728 -6.98694 -0.98660 -0.97091 -0.94985 -0.90380 -0.88984 -0.85134 -0.83443 -0.79573 -0.78009 -0.72924 -0.71054 -0.68865 -0.67059 -0.66085 -0.62536 -0.60803 -0.59686 -0.57257 -0.54066 -0.52606 -0.51733 -0.48149 -0.47743 -0.46494 -0.45118 -0.44591 -0.43860 -0.43105 -0.42552 -0.42232 -0.41009 -0.40628 -0.39158 -0.38672 -0.37839 -0.37580 -0.37285 -0.36472 -0.36112 -0.35479 -0.35078 -0.34685 -0.34293 -0.29870 -0.28018 -0.27347 -0.26823 -0.26371 -0.26044 -0.25319 -0.24015 -0.23796 -0.22781 -0.21355 -0.18521 -0.06708 -0.05172 -0.03877 -0.02596 -0.00844 0.05048 0.05187 0.05728 0.06579 0.07292 0.07358 0.07763 0.08092 0.08974 0.09893 0.10233 0.10892 0.11497 0.12156 0.12499 0.13581 0.14321 0.15062 0.15467 0.16879 0.17142 0.17217 0.17680 0.18207 0.19209 0.19634 0.19802 0.20177 0.21482 0.22093 0.22606 0.23306 0.23742 0.25227 0.25552 0.25790 0.27055 0.27478 0.28132 0.28396 0.28887 0.29382 0.31196 0.31503 0.32884 0.33192 0.33461 0.33770 0.35201 0.37162 0.37413 0.37764 0.38414 0.39542 0.39904 0.40980 0.41140 0.42907 0.43221 0.44310 0.45094 0.46114 0.47528 0.48444 0.48784 0.51072 0.53372 0.54139 0.57622 0.58067 0.58944 0.60712 0.61833 0.62726 0.65863 0.65992 0.68458 0.69072 0.70592 0.71218 0.72906 0.73060 0.74525 0.75672 0.76103 0.78187 0.79236 0.80011 0.80437 0.81424 0.84723 0.84951 0.85667 0.86211 0.89050 0.89712 0.90410 0.91097 0.92267 0.92604 0.94843 0.96550 0.97444 1.00159 1.03642 1.04446 1.04956 1.05238 1.06925 1.07661 1.08187 1.09793 1.11260 1.11931 1.13939 1.14544 1.17673 1.19229 1.21229 1.23428 1.25942 1.28119 1.35866 1.40705 1.45420 1.48143 1.53225 1.56161 1.66003 1.72212 5.89182 5.89775 5.89966 5.90128 5.91684 5.92495 8.65472 8.66718 22.31767 22.39391 22.45710 22.46850 22.48868 22.53261 22.55286 22.56949 22.57652 22.60225 22.69780 31.44866 31.48329 31.49753 31.52651 31.58090 41.54254 41.56514 217.52848 217.54321 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 Cl O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.057746 -0.039017 -0.284017 -0.264228 -0.199128 -0.150762 -0.166570 -0.120481 -0.404248 0.269028 0.148816 0.116973 -0.312672 -0.423971 0.122679 -0.671493 0.164516 -0.598664 -0.545357 -0.615292 0.220000 0.279123 0.242484 0.273106 0.233118 0.305345 0.243840 0.361478 0.300801 0.261535 0.277252 0.270949 0.246976 0.243845 0.271783 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 Cl Cl O O N N N N N C C C C C C C C C C C -0.057746 -0.039017 -0.284017 -0.264228 -0.199128 -0.150762 -0.166570 -0.120481 -0.042770 0.269028 0.148816 0.116973 0.186451 0.091619 0.122679 0.110810 0.164516 -0.036328 0.002844 0.147312 0.00000 -2.70807825e+00 -1.16351614e+00 -5.04973990e-01 2.44694697e+02 -3.11552076e+00 1.81606642e+02 -1.23525705e+00 2.95968929e+01 1.26793174e+02 -6.9515 -4.4482 -1.9573 -0.0025 -0.0023 0.0005 14.6985 24.9085 36.4901 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 14.4430 24.7190 36.4084 38.0057 73.1400 79.0278 89.4298 98.5943 105.9788 125.4361 149.9721 176.7323 194.8825 226.5533 237.6589 252.2567 258.8968 284.1839 289.7443 307.8190 351.6869 361.9282 377.0586 398.7074 436.9313 452.5996 501.6232 534.1851 571.9751 608.9265 621.6598 658.2126 678.6590 687.5490 699.5582 704.7767 718.4354 728.0650 753.7290 767.4257 778.8933 872.7542 924.7657 931.6841 982.4276 1015.1755 1018.7723 1058.8223 1065.3274 1110.5248 1114.8851 1125.6826 1132.0110 1156.4205 1174.3859 1188.6136 1203.3348 1222.1258 1258.1923 1269.1360 1275.1053 1288.9833 1303.3901 1324.1818 1349.1478 1354.8033 1362.2766 1366.8708 1396.8143 1420.7646 1440.5051 1450.1731 1450.8310 1456.9113 1463.9649 1476.7867 1478.4392 1479.8091 1504.2839 1508.8670 1530.5021 1587.7660 1641.4419 1660.7917 2982.6963 2999.4454 3006.6261 3020.3510 3053.2553 3068.4955 3075.3096 3084.6729 3096.1944 3102.5923 3107.3234 3136.2236 3138.7528 3159.1169 3534.0877 6.9918 8.3768 8.8696 11.3715 2.5850 5.3171 3.8566 1.7686 1.5677 4.9506 4.5628 7.0926 6.2970 5.2296 3.7588 2.1470 2.1649 3.6874 2.2367 3.5822 6.1729 4.9594 7.6566 3.3866 6.1141 4.2539 3.5963 4.4821 5.6139 5.3291 3.4211 5.9400 3.8240 5.2706 7.0255 7.1476 4.2530 5.0545 3.0354 3.1505 1.3576 2.2491 2.6610 2.1905 2.2268 1.6570 3.8558 2.4408 2.8177 2.6957 1.6364 1.3224 1.2974 2.1586 3.0040 2.1122 1.9830 2.4851 1.2740 3.4551 1.6587 4.1611 1.2268 1.3208 2.7908 1.7627 1.5745 1.3135 2.3498 1.2988 1.0953 1.4595 1.0983 1.2776 1.2740 1.1953 1.0454 1.1300 2.0564 1.2553 3.3152 7.1474 8.9780 6.4152 1.0339 1.0691 1.0334 1.0592 1.0576 1.0569 1.1021 1.1042 1.1025 1.1010 1.0944 1.1014 1.1094 1.1122 1.0769 0.0009 0.0030 0.0069 0.0097 0.0081 0.0196 0.0182 0.0101 0.0104 0.0459 0.0605 0.1305 0.1409 0.1581 0.1251 0.0805 0.0855 0.1755 0.1106 0.2000 0.4498 0.3828 0.6414 0.3172 0.6877 0.5134 0.5332 0.7536 1.0821 1.1642 0.7790 1.5162 1.0377 1.4680 2.0257 2.0918 1.2934 1.5786 1.0160 1.0932 0.4853 1.0094 1.3408 1.1203 1.2663 1.0061 2.3579 1.6122 1.8841 1.9588 1.1984 0.9873 0.9795 1.7008 2.4411 1.7582 1.6918 2.1869 1.1883 3.2789 1.5890 4.0734 1.2280 1.3645 2.9930 1.9062 1.7216 1.4458 2.7012 1.5447 1.3392 1.8084 1.3621 1.5978 1.6087 1.5359 1.3463 1.4580 2.7417 1.6839 4.5754 10.6163 14.2521 10.4253 5.4195 5.6670 5.5038 5.6930 5.8092 5.8631 6.1410 6.1901 6.2271 6.2445 6.2260 6.3826 6.4397 6.5400 7.9244 0.2086 1.9665 0.0426 0.6797 4.6612 1.7210 4.3247 0.6398 0.4045 0.6148 2.7696 2.4512 11.9460 1.7526 6.7693 9.1183 0.2050 3.5809 3.4911 3.5379 11.6974 4.6313 7.1362 2.3825 11.5338 16.9368 13.3575 1.2494 26.7705 18.3267 5.7735 23.1272 20.6495 26.4483 7.8410 36.5538 13.9192 4.0330 99.5568 18.1029 3.0839 6.9884 8.9375 24.0061 28.5426 2.0081 10.0667 0.7274 10.1780 97.0474 30.2030 6.2063 0.2155 30.3320 10.5532 11.1474 35.9696 20.9327 19.3046 21.9776 26.4075 11.9679 5.1011 22.7864 48.6717 10.5809 29.4822 40.1821 35.0443 9.6094 13.0720 170.2587 8.0160 120.3306 2.4768 62.9866 15.8644 13.1714 123.5367 92.4723 421.6907 87.4949 541.0547 679.2317 50.6023 23.7371 30.1913 29.9591 31.0349 15.5880 15.6493 7.7732 18.7036 0.9685 2.5433 0.5568 14.8691 7.6645 78.4954 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 -0.11 0.17 0.16 0.08 -0.05 0.07 -0.15 -0.02 -0.12 0.13 -0.04 0.04 -0.08 -0.03 -0.02 -0.04 -0.02 -0.09 0.10 -0.03 -0.05 0.05 -0.03 -0.03 -0.01 -0.03 0.00 -0.02 -0.04 0.00 -0.04 -0.03 -0.05 0.04 -0.04 -0.02 -0.06 0.01 -0.04 0.09 -0.04 0.02 -0.08 -0.08 0.11 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