Gaussian 09 GINC-KIMIK2107 CBGUSER 000146230 EM64L-G09RevD.01 21-Jul-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 275.0432999999998 0 1 AuxInfo=1/0/N:15,11,17,9,16,7,10,13,18,8,6,14,12,2,1,4,5,3/CRV:1.3,3.3,5.3,8.3,9.3,12.3,13.3,17.1/rA:32ClClOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s6;s8;s9;s3s5s10;s11;s1s13;s13;s14;s15;s2s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14607.inp" -scrdir="/scratch/" chk=000146230.chk nprocshared=8 mem=21GB #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 000146230 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 17 14 18 6 12 8 29 12 7 9 19 8 20 21 10 22 11 23 24 12 25 26 13 27 28 14 15 16 17 30 18 31 18 32 1.7261 1.721 1.4441 1.3532 1.425 0.9724 1.2295 1.5219 1.5233 1.0973 1.5167 1.0971 1.0961 1.5174 1.0956 1.528 1.0971 1.0977 1.5096 1.0963 1.0961 1.5073 1.0952 1.0989 1.3884 1.3887 1.395 1.3948 1.0865 1.3949 1.0881 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 3 3 3 7 7 9 6 6 6 8 8 20 4 4 4 7 7 10 6 6 6 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 3 3 5 11 11 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 29 7 9 19 9 19 19 8 20 21 20 21 21 7 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 5 10 10 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 16 17 17 122.6128 107.5916 112.337 107.434 106.7919 111.188 110.2303 108.6787 109.4125 110.3273 109.5548 109.0152 110.4615 108.0549 109.6393 110.1033 107.1645 110.1275 109.7636 109.9937 111.305 109.8863 109.3483 110.3302 108.9783 106.8813 115.2053 109.5515 109.6015 106.428 107.3644 108.462 111.5989 112.152 109.1166 110.4255 108.9852 104.2602 121.1494 117.5734 120.9747 121.2043 117.8836 120.9121 121.7301 118.7216 119.5483 119.5428 121.2134 119.2436 119.9955 120.1053 119.8992 120.0017 119.2019 120.7963 120.0339 119.9665 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 6 6 29 29 29 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 4 4 4 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 8 8 25 25 26 26 9 9 27 27 28 28 11 11 15 15 11 11 14 14 1 1 13 13 13 13 30 30 14 14 31 31 15 15 32 32 3 3 3 3 3 4 4 4 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 12 12 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 9 19 5 10 7 10 22 8 20 21 8 20 21 8 20 21 11 23 24 11 23 24 11 23 24 4 10 22 4 10 22 4 10 22 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 5 3 5 3 5 14 15 14 15 14 15 1 16 1 16 17 30 17 30 18 31 18 31 18 32 18 32 2 17 2 17 2 16 2 16 -38.6107 -161.1988 82.3525 -160.5606 25.6965 178.5434 -60.1456 59.4664 53.2573 -66.6731 174.4895 173.6996 53.7691 -65.0682 -65.7087 174.3609 55.5235 -54.8635 -177.3859 65.5939 -178.1595 59.3181 -57.7021 60.3382 -62.1841 -179.2043 64.145 -57.1514 -178.3919 -175.1228 63.5808 -57.6597 -56.5367 -177.8331 60.9264 -75.8304 164.2458 45.3517 45.1886 -74.7352 166.3707 166.2916 46.3678 -72.5263 178.9363 54.4342 -60.5639 -58.7975 176.7004 61.7023 58.2611 -66.241 178.7609 -28.6777 157.5679 92.9495 -80.8049 -151.0667 35.179 -89.986 90.0037 35.4776 -144.5327 149.4372 -30.573 0.0109 -179.9942 -179.9786 0.0164 179.9979 -0.1604 -0.0123 179.8294 179.984 0.001 -0.0112 -179.9941 0.003 179.9563 -179.8418 0.1115 -179.9902 0.0021 -0.0072 179.9851 179.9943 0.002 0.0418 -179.9505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 8781 LenP2D= 27863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00371 0.00458 0.00625 0.00745 0.00848 0.01359 0.01572 0.02155 0.02156 0.02156 0.02158 0.02173 0.02197 0.02202 0.02226 0.02677 0.03054 0.03653 0.04063 0.04138 0.04237 0.04583 0.04716 0.04908 0.05187 0.05462 0.05565 0.06950 0.07031 0.07967 0.08137 0.08387 0.09225 0.09368 0.09979 0.10973 0.12152 0.12798 0.14657 0.15424 0.15935 0.15999 0.16009 0.16676 0.17742 0.18407 0.19645 0.21869 0.22124 0.22382 0.23264 0.24478 0.24945 0.24969 0.25001 0.25051 0.27285 0.29152 0.29747 0.29928 0.30436 0.31025 0.31099 0.32571 0.33185 0.33860 0.33964 0.33987 0.34061 0.34095 0.34121 0.34150 0.34185 0.34266 0.34615 0.35060 0.35179 0.35331 0.37707 0.42314 0.42762 0.43067 0.46384 0.46628 0.47234 0.49719 0.50144 0.53062 0.90726 RFO step: Lambda=-8.60183833D-08. 1 2 3 0.00158104 0.00000186 0.00000000 0.00000116 0.00000031 0.00000031 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.45483 3.44277 2.85380 2.64059 2.79208 1.87074 2.35650 2.89963 2.89503 2.09023 2.90061 2.09103 2.08717 2.90896 2.09710 2.93580 2.09437 2.09030 2.89725 2.09517 2.08780 2.86802 2.08618 2.09142 2.67738 2.68514 2.66300 2.66796 2.07135 2.65949 2.06460 2.65964 2.06610 2.13548 1.91389 1.94924 1.84837 1.83588 1.98372 1.90436 1.93639 1.92144 1.93207 1.89739 1.91628 1.90942 1.88670 1.83614 1.94835 1.91716 1.91936 1.92862 1.91323 1.96806 1.88309 1.90916 1.91216 1.91311 1.87582 2.01374 1.90493 1.95660 1.85240 1.87320 1.85367 1.95979 1.88551 1.90044 1.93754 1.90556 1.87263 2.07467 2.06772 2.13746 2.15183 2.10416 2.02700 2.09006 2.03986 2.15324 2.13873 2.06727 2.07717 2.05613 2.11091 2.11614 2.06642 2.11143 2.10533 2.07332 2.08502 2.12484 -0.57610 -2.74410 1.48743 -2.91192 0.31512 -3.11174 -1.03054 1.09551 0.93193 -1.19002 3.02326 3.02189 0.89993 -1.16997 -1.09020 3.07103 1.00113 -1.02104 -3.13513 1.11255 3.11583 1.00174 -1.03376 0.96212 -1.15198 3.09570 1.04895 -1.05147 3.11721 -3.10290 1.07986 -1.03464 -1.03507 -3.13550 1.03319 -1.24320 2.95679 0.90811 0.78797 -1.29523 2.93928 2.91167 0.82848 -1.22020 -3.06324 1.07755 -0.95084 -0.96578 -3.10817 1.14662 1.08858 -1.05381 -3.08220 -0.41976 2.81053 1.69217 -1.36073 -2.61456 0.61572 -1.40298 1.71634 0.70978 -2.45409 2.77075 -0.39312 -0.02814 3.12096 3.13482 0.00073 -3.11886 0.02819 0.00200 -3.13415 -3.13791 0.00003 -0.00362 3.13432 -0.00168 -3.13826 3.13443 -0.00215 -3.14082 0.00394 0.00444 -3.13399 -3.13982 -0.00141 -0.00322 3.13519 0.00004 0.00009 -0.00008 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00011 0.00006 -0.00017 0.00002 0.00008 0.00017 0.00010 0.00005 0.00003 0.00009 0.00000 0.00005 0.00009 0.00003 -0.00001 0.00006 0.00002 0.00016 0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00022 0.00004 -0.00001 -0.00004 0.00007 0.00003 0.00003 0.00007 0.00000 0.00032 -0.00004 0.00009 -0.00001 -0.00009 -0.00003 -0.00005 0.00010 0.00006 0.00012 -0.00008 0.00003 -0.00013 -0.00001 -0.00018 0.00017 0.00006 -0.00003 0.00007 -0.00009 0.00007 -0.00031 0.00007 0.00012 0.00007 -0.00004 0.00006 0.00000 0.00011 0.00000 -0.00008 -0.00011 -0.00003 -0.00021 0.00007 -0.00004 -0.00005 0.00028 -0.00009 0.00027 -0.00015 0.00003 0.00014 -0.00018 -0.00006 0.00007 -0.00001 0.00020 -0.00017 -0.00003 0.00010 -0.00009 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00006 -0.00005 0.00193 0.00192 0.00186 -0.00231 -0.00265 0.00092 0.00087 0.00091 -0.00042 -0.00059 -0.00060 -0.00040 -0.00056 -0.00057 -0.00033 -0.00050 -0.00051 0.00006 0.00008 0.00026 -0.00002 0.00000 0.00018 0.00000 0.00002 0.00020 -0.00013 -0.00021 -0.00013 0.00008 0.00001 0.00009 0.00001 -0.00007 0.00001 -0.00039 -0.00043 -0.00036 -0.00053 -0.00057 -0.00051 -0.00052 -0.00056 -0.00049 -0.00072 -0.00051 -0.00076 -0.00099 -0.00077 -0.00102 -0.00092 -0.00070 -0.00096 0.00189 0.00153 0.00193 0.00157 0.00177 0.00141 0.00022 0.00020 -0.00011 -0.00012 0.00018 0.00017 0.00004 0.00001 0.00005 0.00001 0.00000 0.00007 -0.00001 0.00006 -0.00006 -0.00010 -0.00002 -0.00006 0.00001 -0.00005 -0.00006 -0.00012 0.00000 0.00002 0.00004 0.00006 0.00001 -0.00001 0.00006 0.00005 0.00003 0.00012 -0.00020 -0.00006 -0.00002 -0.00004 -0.00004 -0.00001 0.00002 -0.00002 -0.00009 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00001 -0.00003 -0.00012 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00016 0.00004 0.00007 0.00020 0.00008 -0.00015 -0.00004 -0.00016 -0.00006 0.00000 -0.00003 0.00002 0.00001 0.00006 0.00006 0.00007 0.00001 -0.00007 -0.00010 0.00002 0.00005 0.00019 -0.00006 -0.00002 -0.00016 0.00000 0.00011 0.00004 -0.00006 -0.00001 -0.00009 0.00001 -0.00019 0.00009 -0.00003 0.00008 0.00007 -0.00002 0.00004 0.00005 -0.00007 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00087 0.00086 0.00091 -0.00111 -0.00131 0.00022 0.00021 0.00030 -0.00009 -0.00007 -0.00013 0.00013 0.00015 0.00009 -0.00021 -0.00019 -0.00025 0.00039 0.00026 0.00018 0.00024 0.00011 0.00004 0.00052 0.00039 0.00032 -0.00008 -0.00016 -0.00008 -0.00010 -0.00019 -0.00011 -0.00001 -0.00009 -0.00001 -0.00025 -0.00034 -0.00033 -0.00018 -0.00027 -0.00026 -0.00034 -0.00042 -0.00042 -0.00022 -0.00027 -0.00027 0.00003 -0.00001 -0.00002 -0.00007 -0.00011 -0.00012 0.00093 0.00072 0.00103 0.00082 0.00100 0.00079 -0.00101 -0.00111 -0.00096 -0.00106 -0.00089 -0.00099 -0.00010 -0.00002 -0.00001 0.00007 0.00013 0.00009 0.00003 -0.00001 -0.00002 -0.00001 -0.00010 -0.00009 -0.00011 -0.00002 -0.00007 0.00002 0.00002 0.00001 0.00000 0.00000 0.00008 0.00009 -0.00001 0.00000 0.00006 0.00022 -0.00014 -0.00023 0.00000 0.00004 0.00014 0.00009 0.00007 0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00002 0.00007 -0.00001 0.00004 0.00000 0.00002 -0.00004 -0.00001 -0.00004 0.00016 0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00002 0.00003 0.00000 0.00047 0.00000 0.00016 0.00019 -0.00001 -0.00018 -0.00009 -0.00006 0.00000 0.00013 -0.00011 0.00005 -0.00012 0.00005 -0.00012 0.00024 0.00007 -0.00010 -0.00003 -0.00006 0.00012 -0.00012 0.00001 0.00010 -0.00008 -0.00004 0.00016 0.00004 0.00004 -0.00001 -0.00016 -0.00010 -0.00022 -0.00012 0.00003 0.00004 0.00002 0.00026 -0.00005 0.00032 -0.00022 0.00003 0.00008 -0.00011 -0.00007 0.00009 -0.00001 0.00015 -0.00014 -0.00001 0.00005 -0.00006 0.00001 -0.00008 0.00008 0.00000 -0.00004 0.00003 0.00001 0.00280 0.00279 0.00277 -0.00342 -0.00395 0.00115 0.00108 0.00121 -0.00051 -0.00066 -0.00073 -0.00027 -0.00042 -0.00049 -0.00054 -0.00069 -0.00076 0.00045 0.00034 0.00044 0.00023 0.00011 0.00021 0.00053 0.00041 0.00051 -0.00021 -0.00037 -0.00021 -0.00002 -0.00018 -0.00002 0.00000 -0.00016 0.00000 -0.00065 -0.00077 -0.00070 -0.00071 -0.00084 -0.00077 -0.00085 -0.00098 -0.00091 -0.00095 -0.00078 -0.00103 -0.00095 -0.00078 -0.00104 -0.00099 -0.00082 -0.00107 0.00282 0.00225 0.00296 0.00239 0.00277 0.00220 -0.00079 -0.00090 -0.00107 -0.00118 -0.00071 -0.00082 -0.00006 -0.00002 0.00005 0.00009 0.00013 0.00016 0.00002 0.00006 -0.00008 -0.00010 -0.00012 -0.00015 -0.00010 -0.00007 -0.00014 -0.00010 0.00001 0.00003 0.00004 0.00006 0.00009 0.00008 0.00006 0.00004 3.45489 3.44299 2.85365 2.64036 2.79208 1.87078 2.35664 2.89972 2.89511 2.09024 2.90061 2.09103 2.08718 2.90901 2.09712 2.93582 2.09444 2.09028 2.89729 2.09518 2.08782 2.86799 2.08617 2.09138 2.67754 2.68515 2.66297 2.66792 2.07140 2.65948 2.06462 2.65968 2.06609 2.13596 1.91389 1.94940 1.84857 1.83588 1.98355 1.90427 1.93633 1.92144 1.93220 1.89728 1.91632 1.90930 1.88675 1.83602 1.94859 1.91723 1.91926 1.92859 1.91317 1.96818 1.88296 1.90918 1.91226 1.91303 1.87578 2.01390 1.90497 1.95665 1.85239 1.87304 1.85357 1.95958 1.88539 1.90048 1.93758 1.90559 1.87289 2.07462 2.06804 2.13724 2.15186 2.10424 2.02688 2.08998 2.03995 2.15323 2.13888 2.06713 2.07716 2.05618 2.11085 2.11615 2.06634 2.11151 2.10533 2.07328 2.08505 2.12486 -0.57330 -2.74131 1.49020 -2.91533 0.31116 -3.11059 -1.02946 1.09672 0.93142 -1.19068 3.02254 3.02162 0.89952 -1.17045 -1.09074 3.07034 1.00037 -1.02058 -3.13479 1.11299 3.11606 1.00185 -1.03355 0.96264 -1.15157 3.09621 1.04874 -1.05185 3.11700 -3.10292 1.07968 -1.03466 -1.03507 -3.13566 1.03319 -1.24384 2.95602 0.90741 0.78725 -1.29607 2.93851 2.91082 0.82750 -1.22111 -3.06419 1.07678 -0.95187 -0.96673 -3.10895 1.14558 1.08760 -1.05463 -3.08327 -0.41694 2.81278 1.69513 -1.35834 -2.61179 0.61792 -1.40377 1.71544 0.70871 -2.45527 2.77004 -0.39394 -0.02819 3.12094 3.13487 0.00082 -3.11873 0.02835 0.00202 -3.13409 -3.13799 -0.00007 -0.00374 3.13417 -0.00179 -3.13834 3.13429 -0.00226 -3.14080 0.00397 0.00448 -3.13393 -3.13972 -0.00133 -0.00316 3.13523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.009119 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.642342e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 17 14 18 6 12 8 29 12 7 9 19 8 20 21 10 22 11 23 24 12 25 26 13 27 28 14 15 16 17 30 18 31 18 32 1.8282 1.8218 1.5102 1.3973 1.4775 0.99 1.247 1.5344 1.532 1.1061 1.5349 1.1065 1.1045 1.5394 1.1097 1.5536 1.1083 1.1061 1.5332 1.1087 1.1048 1.5177 1.104 1.1067 1.4168 1.4209 1.4092 1.4118 1.0961 1.4073 1.0925 1.4074 1.0933 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 8 3 3 3 7 7 9 6 6 6 8 8 20 4 4 4 7 7 10 6 6 6 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 3 3 5 11 11 14 1 1 13 13 13 17 14 14 18 15 15 18 2 2 16 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 29 7 9 19 9 19 19 8 20 21 20 21 21 7 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 5 10 10 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 16 17 17 122.3542 109.6576 111.6832 105.904 105.1883 113.6589 109.1119 110.947 110.0902 110.6994 108.7127 109.7945 109.4018 108.0998 105.203 111.6321 109.8452 109.9715 110.502 109.62 112.7614 107.893 109.3871 109.5589 109.6134 107.4766 115.3787 109.1446 112.1052 106.1349 107.3266 106.2074 112.2878 108.032 108.8872 111.0126 109.1807 107.2937 118.8698 118.4719 122.4674 123.2906 120.5596 116.1383 119.7515 116.8754 123.3718 122.5402 118.446 119.0131 117.8077 120.9462 121.2457 118.3971 120.976 120.6263 118.7926 119.4627 121.7444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 12 6 6 29 29 29 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 4 4 4 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 8 8 25 25 26 26 9 9 27 27 28 28 11 11 15 15 11 11 14 14 1 1 13 13 13 13 30 30 14 14 31 31 15 15 32 3 3 3 3 3 4 4 4 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 12 12 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 9 19 5 10 7 10 22 8 20 21 8 20 21 8 20 21 11 23 24 11 23 24 11 23 24 4 10 22 4 10 22 4 10 22 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 5 3 5 3 5 14 15 14 15 14 15 1 16 1 16 17 30 17 30 18 31 18 31 18 32 18 32 2 17 2 17 2 16 2 -33.0082 -157.2252 85.2236 -166.8405 18.055 -178.2895 -59.0457 62.7679 53.3957 -68.1834 173.2202 173.1414 51.5623 -67.0341 -62.4639 175.9571 57.3607 -58.5012 -179.6298 63.7443 178.5242 57.3956 -59.2303 55.1251 -66.0035 177.3706 60.1006 -60.245 178.6029 -177.7831 61.8713 -59.2807 -59.3051 -179.6508 59.1972 -71.23 169.4116 52.0311 45.1472 -74.2112 168.4083 166.8266 47.4681 -69.9123 -175.5107 61.7393 -54.4789 -55.335 -178.085 65.6967 62.3712 -60.3788 -176.5971 -24.0503 161.0314 96.954 -77.9642 -149.8035 35.2783 -80.3846 98.3391 40.6674 -140.6089 158.7525 -22.5239 -1.6121 178.8178 179.6121 0.0421 -178.6973 1.615 0.1143 -179.5734 -179.7892 0.0017 -0.2077 179.5832 -0.0965 -179.8093 179.5895 -0.1233 -179.9555 0.2257 0.2543 -179.5646 -179.8982 -0.0805 -0.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.0432999999998 AuxInfo=1/0/N:15,11,17,9,16,7,10,13,18,8,6,14,12,2,1,4,5,3/CRV:1.3,3.3,5.3,8.3,9.3,12.3,13.3,17.1/rA:32ClClOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s6;s8;s9;s3s5s10;s11;s1s13;s13;s14;s15;s2s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382469 0.000000 4.279117 8.619171 0.000000 7.476048 10.986487 3.403438 0.000000 5.631363 10.497977 2.250315 4.084089 0.000000 4.659675 8.212977 1.444098 2.904940 3.558041 0.000000 5.630897 9.098793 2.464175 2.404950 4.118140 1.521903 0.000000 6.709492 10.529342 2.859050 1.424988 3.667067 2.480114 1.516704 0.000000 3.668004 6.719181 2.392470 4.335589 4.637500 1.523274 2.512437 3.839409 0.000000 6.377557 10.810478 2.449670 2.412326 2.387648 2.889107 2.487289 1.517354 4.250656 0.000000 3.082330 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4.418505 5.011517 2.537093 3.037564 2.618146 4.910071 0.000000 2.980349 6.814941 2.684626 4.886791 4.761336 2.166922 2.808621 4.175444 1.106138 4.418692 2.188778 3.863763 2.820090 3.134932 3.937748 4.358023 4.975629 5.122875 3.094262 2.560964 3.243668 4.894524 1.785550 0.000000 6.504680 11.281226 3.040899 3.435465 2.842090 3.528033 2.871823 2.172165 4.666741 1.108717 5.724026 2.127112 6.990811 7.374578 8.102177 8.690833 9.328206 9.565647 4.173610 2.684457 3.849145 2.426473 5.314595 4.492534 0.000000 7.533019 12.147568 3.354564 2.730047 2.610865 3.896937 3.488458 2.206854 5.328755 1.104817 6.168742 2.140123 7.606035 8.224020 8.600587 9.604741 9.935777 10.362100 4.090704 3.828951 4.336980 2.612238 5.956415 5.489698 1.770217 0.000000 2.827010 6.679694 2.534827 5.399585 4.266662 2.807753 4.240449 5.176652 2.166578 5.045213 1.103959 3.835744 2.173401 2.802808 3.384743 4.178474 4.595663 4.885796 3.132323 4.454879 4.801377 6.187668 3.085472 2.498760 5.450768 5.875947 0.000000 4.220226 6.623700 3.228065 4.993492 5.195009 2.765126 4.202442 5.176236 2.179804 5.487799 1.106734 4.539893 2.152199 3.445717 2.646961 4.623778 4.048811 4.833539 2.533198 4.744112 4.400513 6.175321 2.549192 3.094044 6.114451 6.263018 1.780446 0.000000 8.310130 12.011134 4.012306 0.989951 4.331757 3.730087 3.274324 2.036442 5.221796 2.683145 6.075927 3.507635 7.503904 8.467094 8.136833 9.793793 9.503481 10.234063 3.340736 4.153897 3.539377 2.419130 5.467477 5.786185 3.637439 2.500300 6.161114 5.810571 0.000000 4.981369 4.963684 5.457770 6.797475 7.545971 4.658698 5.790090 7.006350 3.585508 7.596463 2.736451 6.814869 2.168917 3.404215 1.096111 3.915745 2.166985 3.413470 4.456639 6.219131 5.608912 7.855628 3.253288 4.302232 8.137658 8.442568 3.666552 2.394407 7.685211 0.000000 2.882201 2.927483 6.971102 9.665466 8.634800 6.837274 7.745759 9.115015 5.392096 9.161234 4.764679 8.208695 3.472716 2.182408 3.912168 1.092539 3.451027 2.183888 7.415407 7.429530 7.976038 9.848701 5.580238 4.958504 9.140305 10.173485 4.898864 5.583905 10.565197 5.008244 0.000000 5.726454 2.932397 7.615720 9.170415 9.699000 6.865581 7.864572 9.225188 5.536355 9.806529 4.737908 9.009973 3.472827 3.898999 2.185757 3.447557 1.093333 2.178080 6.848366 8.073509 7.621172 9.992844 5.114730 5.904348 10.199829 10.730243 5.527845 4.735795 10.093896 2.506254 4.352995 0.000000 0.8261375 0.1231505 0.1133428 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 8710 LenP2D= 27492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1648.03862615633 -1648.02680875689 0.011817399441 -1648.31618353507 -0.289374778173 -1648.04064517095 0.275538364120 -1648.42307958735 -0.382434416405 -1648.45084765309 -0.027768065736 -1648.45324474118 -0.002397088093 -1648.45341694271 -0.000172201531 -1648.45342579438 -0.000008851669 -1648.45342802948 -0.000002235103 -1648.45354509864 -0.000117069156 -1648.45354529909 -0.000000200448 -1648.45354512053 0.000000178555 -1648.45354540988 -0.000000289353 -1648.45354542529 -0.000000015407 -1648.45354542596 -0.000000000670 -1648.45354542607 -0.000000000111 -1648.45354542607 0.000000000002 -1648.45354543 18 1.643721556230e+03 -6.908287412755e+03 2.105488296976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 2818572288 MDV= 2500867411 LenX= 2500867411 LenY= 2500816794 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.67693627e-01 -1.76770612e+00 -9.55504528e-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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022072178 0.033767831 -0.011941807 -0.044187632 -0.000997979 -0.010044769 -0.021849530 0.016034845 0.008998191 -0.012863478 -0.018561032 0.023632618 0.002332974 0.025691015 0.015619928 -0.012075002 -0.025176150 -0.009298679 0.002511034 -0.002337483 0.003867702 0.002636617 0.002659102 -0.022102289 0.002318325 0.010502376 0.000062599 0.005552328 -0.001812364 -0.003332450 -0.005250891 -0.000521572 0.010451373 0.018423462 -0.005348583 -0.009630742 0.037349518 -0.000208509 0.012839567 -0.027583532 -0.022049599 0.003731361 -0.014398439 -0.005367803 -0.001819246 -0.009222943 0.011776186 -0.008430594 -0.007002961 -0.015771693 0.005522681 0.031746531 0.000593668 0.007278043 0.003887201 -0.004086019 0.005148769 -0.001693405 0.002572737 -0.005055387 -0.000697096 -0.004773009 0.000093096 0.003754686 0.000651384 -0.012379478 -0.000172312 -0.006141462 0.000621673 -0.000116888 0.003050944 -0.005966104 0.002007056 0.004830832 -0.005575125 0.005356633 0.004978691 -0.000566189 0.005388189 0.004890784 -0.005075876 0.000466979 -0.005475901 0.004161338 0.014434543 -0.001201862 0.007601000 0.004205733 -0.002504158 0.003062186 -0.002113353 0.003552293 -0.002060070 -0.005216525 -0.003217512 0.000586680 0.044187632 0.012282561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1648.47690803860 -1648.47693645371 -0.000028415106 -1648.47693622516 0.000000228542 -1648.47693666760 -0.000000442437 -1648.47693673573 -0.000000068133 -1648.47693676368 -0.000000027943 -1648.47693676417 -0.000000000497 -1648.47693676424 -0.000000000070 -1648.47693676425 -0.000000000001 -1648.47693676 9 1.642379058335e+03 -6.844617198532e+03 2.074586514192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 2818572288 MDV= 2500867411 LenX= 2500867411 LenY= 2500816794 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= 25200 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 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 -100.710549 -100.710468 -18.799794 -18.780986 -18.754363 -10.031464 -9.981638 -9.979615 -9.979348 -9.971343 -9.940178 -9.935696 -9.931517 -9.931073 -9.930347 -9.921801 -9.912223 -9.910057 -9.189544 -9.189463 -7.015306 -7.015250 -7.001701 -7.001451 -7.001164 -7.001116 -0.999634 -0.949396 -0.929554 -0.831410 -0.796448 -0.762172 -0.753994 -0.735926 -0.705755 -0.687688 -0.662481 -0.616197 -0.574345 -0.572073 -0.564435 -0.534548 -0.515208 -0.473538 -0.467917 -0.452494 -0.450588 -0.434846 -0.425686 -0.423670 -0.418949 -0.400177 -0.397697 -0.387328 -0.374041 -0.372692 -0.361384 -0.357006 -0.345669 -0.341952 -0.338965 -0.327008 -0.321046 -0.315920 -0.308054 -0.299156 -0.284432 -0.278818 -0.278054 -0.273024 -0.250452 -0.244663 -0.239125 -0.224314 -0.219213 -0.061669 -0.056291 -0.047100 -0.039740 0.000400 0.019237 0.043889 0.071490 0.074828 0.083357 0.084380 0.102349 0.106287 0.109964 0.122179 0.122384 0.134982 0.137513 0.147051 0.149287 0.154593 0.156744 0.160757 0.166903 0.183245 0.188799 0.191364 0.209520 0.213470 0.215351 0.229618 0.232451 0.242050 0.257596 0.267777 0.271332 0.282337 0.294632 0.304366 0.307508 0.316417 0.319733 0.326109 0.333180 0.335996 0.343581 0.345417 0.347595 0.355979 0.368490 0.373493 0.381983 0.386771 0.396063 0.398965 0.413920 0.416914 0.417695 0.440163 0.444645 0.451090 0.463582 0.478777 0.488201 0.502264 0.506109 0.520450 0.527372 0.528961 0.544925 0.558264 0.592844 0.610879 0.623076 0.640785 0.646989 0.662608 0.687369 0.698952 0.711956 0.717991 0.725122 0.741610 0.752055 0.765754 0.779706 0.799996 0.817765 0.825924 0.837002 0.880319 0.888472 0.890665 0.905990 0.911176 0.918151 0.941840 0.960910 0.967933 0.999226 1.003377 1.014588 1.027745 1.057047 1.086958 1.097349 1.099290 1.112660 1.132176 1.152666 1.169695 1.186061 1.250410 1.265330 1.288155 1.310891 1.338746 1.360507 1.403003 1.484483 1.640899 1.664255 1.783879 5.866588 5.884064 5.895894 5.902026 5.908029 5.934416 8.774954 8.859963 22.284106 22.383126 22.474605 22.500578 22.532608 22.556398 22.614575 22.619773 22.640830 22.657560 22.667787 22.675956 22.762895 41.473147 41.500237 41.573415 217.670369 217.772046 137.016847 137.016892 29.115454 29.118667 29.116924 15.957988 15.960541 15.956583 15.955332 15.959478 15.955038 15.953737 15.955159 15.954671 15.954845 15.955336 15.956521 15.956451 21.398175 21.398104 20.478997 20.479239 20.497364 20.497623 20.497616 20.497648 2.489914 2.517035 2.739019 1.817322 2.517361 2.212627 1.752157 1.634721 1.788148 1.926950 1.727712 1.699549 1.751119 1.549042 1.637447 1.617329 1.447517 1.330907 1.407899 1.275525 1.373923 1.395127 1.359733 1.570005 1.440425 1.451717 1.575234 1.318769 1.320815 1.907808 1.642524 1.719275 1.451442 1.505508 1.487796 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0.16654 0.00541 0.02198 -0.09260 -0.00402 -0.01587 -0.01152 -0.21387 0.14253 -0.05340 0.03026 -0.07018 -0.10721 -0.01069 -0.10488 0.02580 -0.03667 -0.02099 -0.00863 -0.01107 -0.01442 0.07680 -0.00189 0.00895 -0.00875 -0.04297 0.03090 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97480 1.00990 1.08996 0.93000 1.79787 1.78939 1.80015 0.22755 0.22844 0.22778 0.86237 0.75224 0.88728 0.86120 0.71256 0.92442 0.74383 1.22402 0.97462 1.01035 1.08884 0.92780 1.78258 1.80313 1.80177 0.22887 0.22736 0.22775 0.66682 0.92731 0.90702 0.57755 0.97042 0.95811 1.13240 0.85928 0.95083 0.89451 1.08806 1.06841 1.25921 0.26371 0.27435 0.45505 1.13236 0.85948 0.94353 0.92482 1.08503 1.24787 1.10304 0.31981 0.48585 0.35410 1.13255 0.85913 0.97901 0.85308 1.27217 1.04764 1.05220 0.43266 0.25291 0.33840 1.17449 0.81400 0.74808 0.56200 0.89557 0.70384 0.92982 0.01444 0.00468 0.13221 1.17423 0.81416 0.72403 0.63632 0.85943 0.93541 0.89275 0.04191 0.23231 0.14607 1.17446 0.81410 0.73879 0.58190 0.91728 0.83173 0.78581 0.14748 0.07388 0.05397 1.17429 0.81414 0.72555 0.63665 0.84990 0.92393 0.89144 0.05448 0.21929 0.13727 1.17425 0.81419 0.72864 0.63442 0.90264 0.87604 0.91386 0.18975 0.08892 0.21319 1.17423 0.81416 0.71878 0.70043 0.84692 0.95282 0.88485 0.03925 0.27538 0.14725 1.17465 0.81402 0.80454 0.25274 0.80470 0.84041 0.78403 0.11272 0.06288 0.13527 1.17440 0.81392 0.75578 0.37201 0.91366 0.86340 0.80377 -0.13210 -0.22033 0.02573 1.17449 0.81379 0.74156 0.74971 0.88963 0.79546 0.84618 0.07450 0.04549 0.19903 1.17440 0.81403 0.75380 0.55302 0.90838 0.88478 0.81563 0.08192 0.17625 0.24093 1.17435 0.81403 0.75105 0.51923 0.89366 0.89911 0.83501 0.00292 0.12055 0.20370 1.17437 0.81409 0.75263 0.51740 0.91590 0.89178 0.81211 0.05936 0.12912 0.15994 1.17450 0.81399 0.74961 0.65579 0.75545 0.92172 0.85671 -0.03652 0.04174 0.17054 0.51268 0.22540 0.51004 0.27034 0.50928 0.25133 0.51783 0.25354 0.51110 0.27567 0.51059 0.24926 0.50390 0.24979 0.50736 0.24223 0.50577 0.21667 0.51364 0.27613 0.48825 0.16389 0.51439 0.24068 0.50714 0.21256 0.51103 0.23107 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 Cl Cl O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.043754 -0.048158 -0.245796 -0.455897 -0.219751 0.020865 -0.456636 -0.119404 -0.426935 -0.535884 -0.554070 0.214035 0.629776 -0.329856 -0.403138 -0.213599 -0.226704 -0.103543 0.261914 0.219623 0.239392 0.228629 0.213237 0.240143 0.246317 0.250411 0.277560 0.210230 0.347856 0.244933 0.280303 0.257898 0.00000 1.14472962e+00 -1.92123721e+00 -8.65062373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9096 -4.8833 -2.1988 6.0948 -112.5662 -127.9030 -117.7935 -11.2171 -12.6517 -6.9460 6.8547 -8.4821 1.6274 -11.2171 -12.6517 -6.9460 369.1768 -47.7132 28.1215 1.7336 -68.4254 -17.3458 59.8064 -15.9429 2.4727 -3.6171 -9431.5524 -1310.2914 -485.1102 -320.9038 -166.0628 -14.5749 13.3075 -68.5731 38.5623 -1929.5049 -1697.3150 -283.3900 -121.1904 -79.7535 -14.8027 0 -1648.4769368 6.352E-9 2.977E-5 5.0963086,-6.306239,1.2099304,-8.3396312,-9.4062273,-5.1641563 C01 [X(C13H14Cl2O3)] 1.1447296 -1.9212372 -0.8650624 @ 0.000028937 0.000028631 -0.000012142 -0.000084625 0.000005894 -0.000024396 0.000002496 -0.000107422 0.000031107 -0.000019139 -0.000017230 -0.000008629 0.000005066 0.000029002 -0.000003200 0.000014595 0.000135113 0.000037519 -0.000003558 -0.000007907 -0.000037604 0.000016316 -0.000016282 0.000015653 0.000000690 -0.000023838 -0.000022206 -0.000009116 0.000001080 0.000015940 -0.000015179 0.000028794 0.000072779 0.000003362 -0.000015760 -0.000035546 0.000061203 -0.000017772 0.000005289 -0.000062740 -0.000008255 -0.000001571 -0.000040957 0.000018438 -0.000039543 -0.000014254 -0.000001590 -0.000005552 0.000001316 -0.000024401 0.000011180 0.000118341 0.000018932 0.000018013 -0.000009974 -0.000017233 -0.000006412 0.000004974 -0.000003055 0.000006510 0.000005901 -0.000003953 0.000009808 -0.000003498 -0.000000340 -0.000003274 0.000000380 -0.000012364 -0.000004939 -0.000008157 -0.000001495 0.000007243 0.000005907 0.000001381 0.000001294 -0.000006251 -0.000005492 0.000009080 0.000004917 -0.000007404 -0.000023574 -0.000007816 0.000006438 -0.000016289 0.000001582 -0.000000211 0.000006158 0.000006908 0.000001302 0.000007197 0.000005777 0.000007652 0.000000602 -0.000003404 0.000009347 -0.000010493 275.0432999999998 AuxInfo=1/0/N:15,11,17,9,16,7,10,13,18,8,6,14,12,2,1,4,5,3/CRV:1.3,3.3,5.3,8.3,9.3,12.3,13.3,17.1/rA:32ClClOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s6;s8;s9;s3s5s10;s11;s1s13;s13;s14;s15;s2s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000146230 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.0432999999998 0 1 AuxInfo=1/0/N:15,11,17,9,16,7,10,13,18,8,6,14,12,2,1,4,5,3/CRV:1.3,3.3,5.3,8.3,9.3,12.3,13.3,17.1/rA:32ClClOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s6;s8;s9;s3s5s10;s11;s1s13;s13;s14;s15;s2s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7936.inp" -scrdir="/scratch/" chk=000146230-Freq.chk nprocshared=8 mem=21GB #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 000146230 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000057 0.074423 0.025392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.766382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.1747605907 224 512 224 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 32 32 32 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 0 275.0432999999998 AuxInfo=1/0/N:15,11,17,9,16,7,10,13,18,8,6,14,12,2,1,4,5,3/CRV:1.3,3.3,5.3,8.3,9.3,12.3,13.3,17.1/rA:32ClClOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s6;s8;s9;s3s5s10;s11;s1s13;s13;s14;s15;s2s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537994 0.000000 4.441309 8.905512 0.000000 7.505368 11.063815 3.376508 0.000000 5.853417 10.829118 2.278201 4.194992 0.000000 4.718352 8.414722 1.510164 2.839197 3.662730 0.000000 5.660700 9.329643 2.519394 2.393431 4.173968 1.534418 0.000000 6.817836 10.780962 2.915017 1.477507 3.741900 2.515654 1.534937 0.000000 3.603900 6.909893 2.428070 4.290798 4.691436 1.531986 2.566721 3.902187 0.000000 6.568380 11.138373 2.519080 2.495903 2.440953 2.965970 2.517873 1.539353 4.327884 0.000000 3.173368 6.184866 2.911017 5.218406 4.966903 2.569467 3.950814 5.082233 1.553557 5.279151 0.000000 5.528880 10.265542 1.397339 3.177210 1.247005 2.547885 2.929765 2.596776 3.733846 1.533161 4.302432 0.000000 2.814334 4.667569 4.329575 6.605980 6.339981 3.915589 5.115091 6.405756 2.550565 6.663956 1.517691 5.718297 0.000000 1.828216 4.091405 4.942980 7.577750 6.765555 4.761972 5.828767 7.149397 3.349765 7.238681 2.582877 6.255922 1.416809 0.000000 4.110751 4.104729 5.438542 7.223889 7.514799 4.780192 5.912732 7.222474 3.475451 7.686845 2.552502 6.833025 1.420913 2.408339 0.000000 2.767213 2.787382 6.345188 8.881033 8.155797 6.085273 7.067869 8.450711 4.612003 8.600954 3.889781 7.654751 2.487907 1.409197 2.819663 0.000000 4.633238 2.796828 6.745630 8.574101 8.800353 6.098218 7.136933 8.512973 4.702978 8.988774 3.866352 8.142712 2.484018 2.805673 1.411824 2.458799 0.000000 4.078431 1.821835 7.105965 9.298598 9.056752 6.630815 7.621866 9.038349 5.144335 9.370089 4.363057 8.475985 2.845746 2.411810 2.421582 1.407343 1.407421 0.000000 5.468738 8.723549 2.092683 2.473697 3.990873 1.106104 2.165478 2.766267 2.186791 3.372775 2.796477 2.968840 4.192090 5.267480 4.818917 6.563129 6.200021 6.932584 0.000000 5.303961 9.211327 2.851112 3.370512 4.373301 2.186120 1.106527 2.175036 2.772677 2.772754 4.244322 3.206474 5.236523 5.695096 6.158521 6.879097 7.273216 7.566664 3.091200 0.000000 6.214207 9.255243 3.459123 2.615838 5.219280 2.159107 1.104481 2.168464 2.861037 3.476498 4.272655 3.973700 5.280621 6.101331 5.842459 7.233219 7.009369 7.609986 2.464527 1.789874 0.000000 7.607686 11.498795 3.950729 2.127862 4.593449 3.486809 2.186487 1.109737 4.738298 2.179068 6.041265 3.525820 7.283329 7.970989 8.065455 9.221537 9.303936 9.804617 3.772311 2.518155 2.510600 0.000000 4.296909 6.694680 3.393006 4.485655 5.663595 2.149097 2.771568 4.215122 1.108294 4.965360 2.189677 4.615740 2.765022 3.675040 3.278713 4.729937 4.418505 5.011518 2.537092 3.037564 2.618146 4.910071 0.000000 2.980348 6.814940 2.684626 4.886791 4.761337 2.166922 2.808621 4.175444 1.106138 4.418692 2.188778 3.863764 2.820090 3.134932 3.937747 4.358022 4.975629 5.122874 3.094262 2.560964 3.243668 4.894524 1.785549 0.000000 6.504680 11.281226 3.040899 3.435466 2.842090 3.528033 2.871823 2.172165 4.666742 1.108717 5.724026 2.127112 6.990811 7.374578 8.102177 8.690833 9.328206 9.565647 4.173610 2.684457 3.849145 2.426472 5.314595 4.492534 0.000000 7.533018 12.147568 3.354564 2.730047 2.610864 3.896937 3.488459 2.206854 5.328756 1.104818 6.168743 2.140123 7.606035 8.224020 8.600587 9.604741 9.935778 10.362100 4.090704 3.828951 4.336980 2.612238 5.956415 5.489699 1.770217 0.000000 2.827009 6.679693 2.534828 5.399585 4.266662 2.807753 4.240449 5.176652 2.166578 5.045213 1.103960 3.835745 2.173401 2.802807 3.384742 4.178474 4.595663 4.885796 3.132323 4.454879 4.801377 6.187668 3.085472 2.498761 5.450768 5.875947 0.000000 4.220224 6.623699 3.228065 4.993492 5.195009 2.765126 4.202441 5.176236 2.179804 5.487799 1.106733 4.539893 2.152198 3.445716 2.646960 4.623777 4.048810 4.833539 2.533199 4.744112 4.400514 6.175321 2.549192 3.094044 6.114451 6.263018 1.780445 0.000000 8.310129 12.011133 4.012306 0.989950 4.331757 3.730087 3.274323 2.036442 5.221795 2.683145 6.075927 3.507635 7.503903 8.467093 8.136832 9.793792 9.503481 10.234063 3.340736 4.153896 3.539377 2.419130 5.467477 5.786185 3.637439 2.500300 6.161114 5.810571 0.000000 4.981369 4.963685 5.457770 6.797475 7.545971 4.658698 5.790090 7.006350 3.585508 7.596463 2.736451 6.814869 2.168917 3.404215 1.096112 3.915745 2.166985 3.413471 4.456639 6.219132 5.608912 7.855628 3.253288 4.302232 8.137658 8.442568 3.666552 2.394406 7.685211 0.000000 2.882201 2.927483 6.971102 9.665466 8.634800 6.837274 7.745759 9.115015 5.392096 9.161234 4.764679 8.208695 3.472716 2.182409 3.912168 1.092539 3.451027 2.183888 7.415406 7.429530 7.976038 9.848700 5.580237 4.958504 9.140305 10.173485 4.898863 5.583905 10.565197 5.008244 0.000000 5.726454 2.932397 7.615720 9.170415 9.699000 6.865581 7.864572 9.225188 5.536355 9.806529 4.737907 9.009973 3.472826 3.898999 2.185757 3.447557 1.093333 2.178080 6.848366 8.073509 7.621172 9.992844 5.114730 5.904348 10.199829 10.730244 5.527845 4.735795 10.093896 2.506254 4.352995 0.000000 C13H14Cl2O3 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 0 275.0432999999998 AuxInfo=1/0/N:15,11,17,9,16,7,10,13,18,8,6,14,12,2,1,4,5,3/CRV:1.3,3.3,5.3,8.3,9.3,12.3,13.3,17.1/rA:32ClClOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s6;s8;s9;s3s5s10;s11;s1s13;s13;s14;s15;s2s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8261376 0.1231506 0.1133429 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= 10440 NPrTT= 51778 LenC2= 8710 LenP2D= 27492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 209 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1648.09820745145 -1648.04309817554 0.055109275909 -1648.32571388236 -0.282615706823 -1647.99295263726 0.332761245103 -1648.43985137385 -0.446898736590 -1648.47325083515 -0.033399461303 -1648.47670007956 -0.003449244406 -1648.47695684724 -0.000256767686 -1648.47697093592 -0.000014088682 -1648.47697479760 -0.000003861676 -1648.47697951008 -0.000004712481 -1648.47697959358 -0.000000083502 -1648.47697952051 0.000000073077 -1648.47697982513 -0.000000304626 -1648.47697986702 -0.000000041882 -1648.47697986848 -0.000000001463 -1648.47697986864 -0.000000000166 -1648.47697986868 -0.000000000032 -1648.47697987 18 1.642378948339e+03 -6.844617150630e+03 2.074586461833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 2818572288 MDV= 2500867043 LenX= 2500867043 LenY= 2500816426 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237429. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.13D-14 1.01D-09 XBig12= 3.22D+02 7.35D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-14 1.01D-09 XBig12= 8.26D+01 1.50D+00. 96 vectors produced by pass 2 Test12= 1.13D-14 1.01D-09 XBig12= 5.71D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 1.13D-14 1.01D-09 XBig12= 6.55D-04 2.88D-03. 72 vectors produced by pass 4 Test12= 1.13D-14 1.01D-09 XBig12= 1.02D-07 2.52D-05. 7 vectors produced by pass 5 Test12= 1.13D-14 1.01D-09 XBig12= 2.28D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.01D-09 XBig12= 4.77D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.188 -19.733 156.102 9.760 10.290 109.536 357.837 -47.013 307.842 30.413 31.367 190.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1618.800S 2017-07-21T03:46:43.000+02:00 -100.71054 -100.71047 -18.79981 -18.78099 -18.75437 -10.03147 -9.98164 -9.97962 -9.97935 -9.97134 -9.94018 -9.93570 -9.93152 -9.93107 -9.93035 -9.92179 -9.91223 -9.91006 -9.18954 -9.18946 -7.01531 -7.01525 -7.00170 -7.00145 -7.00116 -7.00112 -0.99964 -0.94940 -0.92956 -0.83141 -0.79645 -0.76217 -0.75399 -0.73593 -0.70576 -0.68769 -0.66248 -0.61620 -0.57435 -0.57207 -0.56444 -0.53455 -0.51521 -0.47354 -0.46792 -0.45250 -0.45059 -0.43485 -0.42569 -0.42367 -0.41895 -0.40018 -0.39770 -0.38733 -0.37404 -0.37269 -0.36138 -0.35701 -0.34567 -0.34195 -0.33896 -0.32701 -0.32105 -0.31592 -0.30805 -0.29916 -0.28443 -0.27882 -0.27806 -0.27302 -0.25046 -0.24466 -0.23913 -0.22432 -0.21922 -0.06167 -0.05629 -0.04710 -0.03974 0.00040 0.01924 0.04389 0.07149 0.07483 0.08336 0.08438 0.10235 0.10629 0.10997 0.12218 0.12239 0.13498 0.13751 0.14706 0.14929 0.15460 0.15674 0.16076 0.16690 0.18325 0.18880 0.19136 0.20952 0.21347 0.21535 0.22961 0.23246 0.24204 0.25759 0.26777 0.27133 0.28234 0.29464 0.30437 0.30752 0.31642 0.31973 0.32612 0.33319 0.33601 0.34358 0.34541 0.34760 0.35599 0.36849 0.37347 0.38199 0.38678 0.39608 0.39897 0.41392 0.41689 0.41768 0.44015 0.44465 0.45109 0.46359 0.47879 0.48819 0.50225 0.50610 0.52044 0.52736 0.52895 0.54493 0.55826 0.59283 0.61089 0.62308 0.64078 0.64699 0.66260 0.68737 0.69895 0.71194 0.71799 0.72510 0.74160 0.75205 0.76577 0.77970 0.79997 0.81775 0.82590 0.83699 0.88031 0.88845 0.89066 0.90599 0.91116 0.91815 0.94184 0.96091 0.96793 0.99921 1.00337 1.01458 1.02775 1.05706 1.08696 1.09735 1.09929 1.11265 1.13217 1.15266 1.16969 1.18605 1.25041 1.26534 1.28816 1.31088 1.33874 1.36050 1.40299 1.48448 1.64090 1.66427 1.78387 5.86658 5.88402 5.89589 5.90202 5.90803 5.93438 8.77496 8.85996 22.28410 22.38312 22.47460 22.50058 22.53260 22.55639 22.61457 22.61977 22.64083 22.65755 22.66778 22.67595 22.76289 41.47314 41.50023 41.57341 217.67037 217.77205 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 Cl Cl O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.043787 -0.048140 -0.245800 -0.455943 -0.219750 0.020735 -0.456523 -0.119282 -0.426906 -0.536052 -0.554046 0.214114 0.629684 -0.329834 -0.403080 -0.213555 -0.226727 -0.103570 0.261953 0.219581 0.239360 0.228607 0.213252 0.240117 0.246349 0.250435 0.277540 0.210250 0.347864 0.244940 0.280288 0.257924 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 Cl Cl O O O C C C C C C C C C C C C C -0.043787 -0.048140 -0.245800 -0.108079 -0.219750 0.282688 0.002419 0.109325 0.026464 -0.039268 -0.066256 0.214114 0.629684 -0.329834 -0.158140 0.066733 0.031197 -0.103570 0.00000 -1.13957897e+00 -1.79695095e+00 1.10542721e+00 2.34187639e+02 -1.97327362e+01 1.56101642e+02 9.76020732e+00 1.02900775e+01 1.09536184e+02 -5.9186 -0.0015 -0.0012 0.0014 2.0815 8.5929 20.5139 23.5207 38.6189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4419 23.4530 38.5917 67.8245 85.7723 96.1567 119.7051 131.7704 165.5435 180.4351 195.9708 255.1813 265.9315 308.8044 339.3695 348.6415 369.3738 372.0476 405.3131 422.4571 441.5878 459.2502 478.1997 499.2533 520.8470 551.2335 560.8994 641.5236 667.4113 689.8144 725.4444 762.9305 797.0452 813.9783 830.4588 845.3228 866.3402 876.7111 905.3899 926.8092 954.7669 988.5453 1009.5497 1026.1303 1029.5492 1050.2472 1074.8001 1088.9613 1100.3256 1129.7260 1142.6419 1163.7397 1185.9723 1199.9246 1213.3736 1223.1956 1255.9768 1264.0223 1289.5013 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