Gaussian 09 GINC-KIMIK2033 CBGUSER 000288801 EM64L-G09RevD.01 14-Apr-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 304.0739999999998 0 1 AuxInfo=1/0/N:16,19,15,17,18,11,12,13,14,9,10,8,6,5,7,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34BrOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s2;s13;s14;s17s18;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24624.inp" -scrdir="/scratch/" chk=000288801.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 000288801 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 5 4 16 7 5 6 20 7 21 9 10 8 13 14 11 22 12 23 15 24 15 25 17 26 18 27 28 29 30 31 19 32 19 33 34 1.9623 1.4409 1.4415 1.2005 1.5378 1.5175 1.117 1.5363 1.1183 1.401 1.4014 1.5015 1.3999 1.3995 1.3981 1.0884 1.3967 1.0963 1.3988 1.0887 1.399 1.0894 1.3977 1.0921 1.3983 1.0906 1.0888 1.0935 1.0983 1.0937 1.3993 1.0888 1.3988 1.089 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 1 1 1 4 4 7 4 4 9 3 3 5 7 7 13 6 6 11 6 6 12 9 9 15 10 10 15 8 8 17 8 8 18 11 11 12 2 2 2 29 29 30 13 13 19 14 14 19 17 17 18 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 5 6 20 6 20 20 4 7 21 7 21 21 9 10 10 5 8 8 13 14 14 11 22 22 12 23 23 15 24 24 15 25 25 17 26 26 18 27 27 12 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 113.9562 106.096 110.6551 108.9928 110.187 109.6683 111.1097 111.1783 106.8006 105.2603 114.8608 108.1996 110.1242 120.092 119.8613 120.0453 124.5019 123.169 112.3235 119.8203 119.4797 120.6951 119.7876 120.4727 119.7397 119.9824 118.9708 121.0466 120.1656 119.8646 119.9696 120.0223 119.8632 120.1145 119.485 120.2667 120.2474 119.5002 120.2029 120.2964 119.9965 120.0008 120.0025 110.5403 101.8846 110.763 110.6677 111.7106 110.8754 120.0961 119.8685 120.0351 120.0724 119.8551 120.072 120.1505 119.925 119.9243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 4 4 4 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 1 1 4 4 21 21 4 4 10 10 4 4 9 9 3 3 5 5 7 7 14 14 7 7 13 13 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 8 8 26 26 8 8 27 27 13 13 32 32 14 14 33 33 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 20 29 30 31 1 7 21 1 7 21 1 7 21 9 10 9 10 9 10 3 8 3 8 3 8 11 22 11 22 12 23 12 23 13 14 13 14 17 26 17 26 18 27 18 27 15 24 15 24 15 25 15 25 12 28 12 28 11 28 11 28 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 160.1239 -80.3634 42.103 -63.3296 179.0235 61.0396 -55.5089 65.901 -170.6288 -175.3276 -53.9177 69.5525 62.0625 -176.5276 -53.0574 152.8025 -27.6182 -90.1785 89.4009 31.5802 -148.8405 67.7178 -111.4397 -56.0495 124.7929 -178.488 2.3544 179.4174 -0.69 -0.1611 179.7314 -179.5479 0.2967 0.0317 179.8762 98.4493 -80.7571 -82.38 98.4136 -179.31 0.3336 -0.1134 179.5302 179.4923 -0.2585 0.293 -179.4578 0.1492 179.9658 -179.7442 0.0724 0.1103 -179.9453 -179.731 0.2134 -0.0076 179.8457 -179.8241 0.0293 -0.1225 -179.9758 179.9333 0.0799 -0.1124 179.7315 -179.756 0.0878 -0.2471 -179.9995 179.5034 -0.249 0.1571 179.9949 -179.6865 0.1514 0.0242 -179.8137 179.776 -0.0618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 10296 NPrTT= 52110 LenC2= 9507 LenP2D= 31298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 8.81D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00500 0.00776 0.01055 0.01151 0.01219 0.01654 0.01876 0.02069 0.02092 0.02094 0.02099 0.02102 0.02102 0.02104 0.02106 0.02107 0.02110 0.02110 0.02113 0.02118 0.02135 0.02202 0.02271 0.03243 0.03695 0.05482 0.05740 0.06398 0.07660 0.09945 0.10576 0.11666 0.13576 0.15733 0.15895 0.15982 0.15996 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16068 0.16117 0.16547 0.16599 0.18212 0.19964 0.21932 0.21998 0.22005 0.22056 0.22580 0.23480 0.23654 0.24158 0.25900 0.26137 0.27283 0.28089 0.30689 0.31375 0.31936 0.32604 0.33314 0.33881 0.34222 0.34291 0.34399 0.34804 0.34853 0.34893 0.34923 0.34942 0.34950 0.34956 0.34982 0.35054 0.38394 0.39218 0.40554 0.41706 0.41794 0.42003 0.43260 0.43926 0.45555 0.45612 0.45668 0.45839 0.46037 0.46371 0.47673 0.86589 RFO step: Lambda=-3.04310843D-08. 1 2 0.00085396 0.00000030 0.00000018 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.88600 2.74987 2.76920 2.38476 2.91690 2.90626 2.10869 2.91507 2.08313 2.67799 2.67877 2.84541 2.68723 2.68834 2.67098 2.07545 2.66810 2.06827 2.67201 2.07076 2.67469 2.07077 2.66594 2.06845 2.66025 2.06913 2.07096 2.09943 2.08001 2.09497 2.67275 2.06982 2.67598 2.06986 2.07071 1.96187 1.91268 1.98040 1.90868 1.93361 1.84254 1.88042 1.90523 1.86468 1.79550 2.07344 1.87942 1.92556 2.08833 2.11032 2.08449 2.11215 2.10568 2.06496 2.16158 2.04563 2.07587 2.10340 2.09082 2.08891 2.09461 2.07007 2.11849 2.09239 2.09393 2.09682 2.10169 2.08848 2.09301 2.10041 2.10966 2.07282 2.10614 2.05945 2.11760 2.08971 2.09581 2.09765 1.93946 1.84242 1.94991 1.91183 1.90629 1.91287 2.09834 2.09068 2.09415 2.09412 2.09392 2.09515 2.09149 2.09479 2.09690 2.84518 -1.26656 0.83320 -1.02569 -3.09690 1.10823 -1.07746 1.06492 -3.01478 3.00729 -1.13352 1.06998 0.97631 3.11869 -0.96100 2.51390 -0.61805 -1.60921 1.54203 0.39821 -2.73374 1.82173 -1.34963 -0.34069 2.77113 -2.52199 0.58982 3.13902 -0.01472 -0.01208 3.11736 3.13539 -0.01154 0.00343 3.13968 3.13284 0.00702 0.02090 -3.10492 -3.12167 0.04654 0.00390 -3.11108 3.12263 -0.01713 -0.00399 3.13943 0.01055 3.14155 -3.11891 0.01210 0.00673 -3.13930 -3.12937 0.00779 -0.00033 3.13568 -3.13132 0.00469 -0.00830 3.13889 3.13774 0.00174 -0.00027 -3.13651 3.11526 -0.02097 0.00045 -3.14109 3.14015 -0.00139 -0.00332 3.14144 3.13290 -0.00552 0.00323 -3.14153 -3.13842 0.00001 0.00003 -0.00001 0.00000 -0.00008 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00012 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00005 0.00000 0.00006 0.00002 0.00000 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0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00022 -0.00003 -0.00002 -0.00010 -0.00004 0.00005 -0.00002 0.00005 0.00002 -0.00001 0.00002 0.00006 -0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00010 0.00001 -0.00001 -0.00002 0.00005 0.00002 -0.00005 -0.00013 -0.00013 -0.00009 0.00018 0.00009 0.00003 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00004 0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00007 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00058 0.00064 0.00056 0.00049 0.00050 0.00048 -0.00007 -0.00022 0.00005 -0.00010 -0.00026 0.00002 -0.00008 -0.00024 0.00004 -0.00070 -0.00061 -0.00066 -0.00056 -0.00063 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0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00011 -0.00010 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00002 -0.00008 0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00070 0.00075 0.00066 0.00060 0.00060 0.00057 -0.00021 -0.00043 -0.00008 -0.00023 -0.00045 -0.00010 -0.00020 -0.00042 -0.00006 -0.00086 -0.00076 -0.00083 -0.00072 -0.00080 -0.00069 0.00053 0.00018 0.00075 0.00040 0.00035 0.00000 0.00004 0.00007 -0.00006 -0.00003 -0.00003 0.00004 0.00008 0.00014 -0.00029 -0.00033 0.00006 0.00002 -0.00003 0.00008 0.00001 0.00012 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00005 -0.00009 -0.00012 0.00005 0.00002 0.00005 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00009 -0.00008 -0.00001 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 3.88634 2.74983 2.76918 2.38464 2.91684 2.90632 2.10867 2.91514 2.08314 2.67798 2.67879 2.84548 2.68712 2.68841 2.67099 2.07545 2.66809 2.06828 2.67200 2.07075 2.67470 2.07076 2.66602 2.06843 2.66020 2.06913 2.07096 2.09944 2.08000 2.09496 2.67269 2.06982 2.67603 2.06986 2.07070 1.96197 1.91269 1.98039 1.90867 1.93364 1.84258 1.88036 1.90504 1.86450 1.79541 2.07369 1.87953 1.92560 2.08833 2.11033 2.08449 2.11225 2.10564 2.06490 2.16165 2.04555 2.07588 2.10340 2.09081 2.08891 2.09461 2.07010 2.11846 2.09239 2.09393 2.09682 2.10169 2.08848 2.09300 2.10039 2.10977 2.07272 2.10614 2.05941 2.11763 2.08971 2.09582 2.09765 1.93949 1.84243 1.94993 1.91181 1.90624 1.91288 2.09836 2.09061 2.09421 2.09411 2.09394 2.09513 2.09148 2.09482 2.09689 2.84589 -1.26580 0.83386 -1.02509 -3.09630 1.10880 -1.07768 1.06449 -3.01485 3.00705 -1.13396 1.06988 0.97611 3.11828 -0.96107 2.51304 -0.61880 -1.61004 1.54130 0.39741 -2.73443 1.82227 -1.34946 -0.33994 2.77153 -2.52164 0.58982 3.13906 -0.01465 -0.01214 3.11734 3.13537 -0.01150 0.00351 3.13983 3.13255 0.00669 0.02097 -3.10490 -3.12170 0.04662 0.00391 -3.11096 3.12266 -0.01713 -0.00400 3.13939 0.01055 3.14156 -3.11894 0.01207 0.00670 -3.13935 -3.12947 0.00767 -0.00027 3.13570 -3.13127 0.00470 -0.00834 3.13888 3.13773 0.00176 -0.00027 -3.13648 3.11517 -0.02105 0.00044 -3.14108 3.14017 -0.00135 -0.00335 3.14144 3.13286 -0.00554 0.00326 -3.14153 -3.13841 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000009 0.004670 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.979155e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 5 4 16 7 5 6 20 7 21 9 10 8 13 14 11 22 12 23 15 24 15 25 17 26 18 27 28 29 30 31 19 32 19 33 34 2.0564 1.4552 1.4654 1.262 1.5436 1.5379 1.1159 1.5426 1.1023 1.4171 1.4175 1.5057 1.422 1.4226 1.4134 1.0983 1.4119 1.0945 1.414 1.0958 1.4154 1.0958 1.4108 1.0946 1.4077 1.0949 1.0959 1.111 1.1007 1.1086 1.4144 1.0953 1.4161 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 5 5 6 1 1 1 4 4 7 4 4 9 3 3 5 7 7 13 6 6 11 6 6 12 9 9 15 10 10 15 8 8 17 8 8 18 11 11 12 2 2 2 29 29 30 13 13 19 14 14 19 17 17 18 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 5 6 20 6 20 20 4 7 21 7 21 21 9 10 10 5 8 8 13 14 14 11 22 22 12 23 23 15 24 24 15 25 25 17 26 26 18 27 27 12 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 112.4067 109.5884 113.4687 109.3595 110.7874 105.57 107.7403 109.1616 106.8381 102.8745 118.7993 107.6828 110.3266 119.6525 120.9127 119.4326 121.0173 120.6466 118.3138 123.8496 117.2061 118.9384 120.5158 119.795 119.6855 120.0125 118.606 121.3807 119.8852 119.9734 120.1387 120.4179 119.661 119.9207 120.3448 120.8745 118.7636 120.6729 117.9978 121.3293 119.7313 120.0812 120.1867 111.1229 105.5629 111.7218 109.5396 109.2223 109.5993 120.2258 119.7872 119.9862 119.9842 119.9728 120.043 119.8333 120.0227 120.1437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 4 4 4 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 1 1 4 4 21 21 4 4 10 10 4 4 9 9 3 3 5 5 7 7 14 14 7 7 13 13 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 8 8 26 26 8 8 27 27 13 13 32 32 14 14 33 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 20 29 30 31 1 7 21 1 7 21 1 7 21 9 10 9 10 9 10 3 8 3 8 3 8 11 22 11 22 12 23 12 23 13 14 13 14 17 26 17 26 18 27 18 27 15 24 15 24 15 25 15 25 12 28 12 28 11 28 11 28 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 163.017 -72.5685 47.7389 -58.7679 -177.4396 63.4971 -61.7342 61.0153 -172.7339 172.3049 -64.9456 61.3051 55.9384 178.6879 -55.0614 144.0357 -35.4114 -92.2012 88.3516 22.8156 -156.6315 104.3776 -77.3283 -19.5202 158.7738 -144.4996 33.7944 179.8525 -0.8437 -0.6921 178.6117 179.6447 -0.6611 0.1964 179.8906 179.4984 0.402 1.1977 -177.8987 -178.8584 2.6665 0.2233 -178.2518 178.9137 -0.9813 -0.2288 179.8762 0.6044 179.9978 -178.7001 0.6932 0.3857 -179.8684 -179.2998 0.4461 -0.0188 179.6611 -179.4112 0.2688 -0.4755 179.8449 179.7793 0.0997 -0.0157 -179.7087 178.4913 -1.2017 0.0259 -179.971 179.9173 -0.0795 -0.1902 179.9911 179.5022 -0.3165 0.185 -179.9965 -179.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.0739999999998 AuxInfo=1/0/N:16,19,15,17,18,11,12,13,14,9,10,8,6,5,7,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34BrOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s2;s13;s14;s17s18;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065637 0.000000 3.293351 2.935591 0.000000 2.897570 1.440870 3.095053 0.000000 1.962327 2.381079 2.427086 1.537793 0.000000 4.271644 2.433425 3.474143 1.517524 2.505652 0.000000 2.820201 2.992695 1.200532 2.590621 1.536259 2.993784 0.000000 3.809854 4.399221 2.380827 3.696953 2.523299 3.740060 1.501527 0.000000 5.119363 3.692870 4.672615 2.529316 3.336056 1.400954 3.972663 4.319204 0.000000 5.039791 2.794421 3.256329 2.526779 3.326246 1.401417 3.197415 3.949673 2.427478 0.000000 6.423912 4.816600 5.483131 3.813297 4.552050 2.421448 4.878955 4.987539 1.398093 2.797177 0.000000 6.361059 4.168837 4.343864 3.811888 4.545818 2.423009 4.274440 4.674314 2.800823 1.396679 2.422975 0.000000 4.922328 4.968703 3.315394 4.072569 3.282082 3.591154 2.510959 1.399911 3.819432 3.713157 4.137797 4.043446 0.000000 4.111372 5.444084 3.194804 4.819237 3.421181 5.076170 2.506307 1.399532 5.609102 5.327395 6.300756 6.054130 2.432836 0.000000 6.957332 5.008290 5.347860 4.314487 5.049410 2.796997 5.006066 5.146062 2.424238 2.421414 1.398845 1.399015 4.243641 6.504244 0.000000 4.175648 1.441524 4.302540 2.416779 3.687036 3.112335 4.417998 5.787955 4.160785 3.419118 5.187573 4.613990 6.222623 6.871888 5.376922 0.000000 6.028725 6.354637 4.568654 5.394981 4.530323 4.860618 3.792271 2.416450 4.832565 4.980963 4.920885 5.069908 1.397653 2.802280 5.039284 7.600854 0.000000 5.388445 6.731905 4.483686 5.976545 4.631228 6.037698 3.789858 2.416849 6.337528 6.274201 6.834795 6.778902 2.802731 1.398277 7.043945 8.139379 2.425046 0.000000 6.223967 7.118859 5.042185 6.217070 5.084092 5.948264 4.289857 2.788379 6.009540 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3.866836 4.613814 2.450524 4.581759 5.554566 2.820165 1.411899 2.446968 0.000000 3.607070 5.368196 3.713193 4.527580 3.034748 5.004029 2.583542 1.422022 5.494164 5.516901 6.366806 6.390400 0.000000 4.783958 5.512365 2.805169 5.128400 3.901087 5.372564 2.499938 1.422608 6.239297 5.251527 6.896542 6.022524 2.450239 0.000000 7.104914 5.138468 5.275734 4.375408 5.132609 2.837573 5.361740 6.197033 2.447175 2.453640 1.413967 1.415387 6.774434 6.800616 0.000000 4.353418 1.465396 4.291000 2.427045 3.758422 3.094748 4.542750 6.025969 4.059529 3.506020 5.111176 4.674291 6.760001 6.951118 5.369422 0.000000 4.848792 6.760942 4.865061 5.928882 4.445158 6.309268 3.864166 2.457513 6.702347 6.735844 7.440849 7.476393 1.410753 2.823231 7.802936 8.164139 0.000000 5.777207 6.874498 4.212823 6.398096 5.075378 6.604076 3.808638 2.459437 7.324273 6.519144 7.897665 7.163486 2.829026 1.407746 7.824611 8.321310 2.449160 0.000000 5.807636 7.415293 5.068626 6.738798 5.297731 7.009377 4.345022 2.841168 7.528584 7.172630 8.143076 7.821486 2.449397 2.445305 8.281447 8.859564 1.414357 1.416070 0.000000 2.988351 2.106946 4.037310 1.115869 2.133628 2.157822 3.546353 4.732453 2.623884 3.431306 4.023129 4.584979 4.994001 5.989634 4.825479 2.589816 6.376808 7.181736 7.349957 0.000000 2.540483 3.382054 3.270052 2.152068 1.102344 2.756265 2.185437 2.741558 3.154523 3.772959 4.339729 4.807862 2.689889 4.119032 5.044395 4.537290 4.032940 5.097868 5.065777 2.389285 0.000000 4.908958 4.039088 5.178653 2.750643 3.474478 2.182029 4.619083 5.480371 1.098283 3.443536 2.177510 3.918295 5.527107 6.669445 3.440596 4.314298 6.724517 7.689614 7.715827 2.382573 3.037053 0.000000 5.104663 2.647678 2.437654 2.755109 3.411243 2.166325 3.156610 4.436144 3.431800 1.094483 3.925804 2.191048 5.533321 4.900573 3.453290 3.341372 6.750541 6.241381 7.056130 3.771226 4.072251 4.336781 0.000000 7.199414 5.843940 6.444848 4.733139 5.441225 3.448795 6.129023 6.829668 2.178559 3.927287 1.095798 3.441815 6.983984 7.722778 2.180823 5.977909 7.973787 8.627026 8.742079 4.708071 4.991482 2.504825 5.021561 0.000000 7.353883 4.986479 4.562341 4.743927 5.420146 3.441476 5.140586 6.053158 3.915960 2.173826 3.440134 1.095802 7.020488 6.288660 2.179763 5.309847 8.030128 7.397997 8.200552 5.549117 5.703220 5.014061 2.524170 4.348052 0.000000 3.072145 5.119356 4.089868 4.136389 2.689609 4.739475 2.839960 2.194930 5.074245 5.516522 6.067046 6.444343 1.094576 3.451186 6.688565 6.417005 2.162042 3.923173 3.431933 4.374861 2.097290 4.907977 5.659578 6.602757 7.209002 0.000000 5.166270 5.331750 2.427517 5.183296 4.186453 5.350674 2.651367 2.164521 6.370670 4.972301 6.966019 5.719593 3.432001 1.094936 6.678187 6.716740 3.917897 2.187131 3.446950 6.161851 4.616521 6.938758 4.441156 7.879141 5.827455 4.345300 0.000000 8.181954 6.203840 6.213059 5.471310 6.192416 3.933478 6.339823 7.074419 3.441069 3.446131 2.180296 2.182706 7.633031 7.567741 1.095906 6.369567 8.564191 8.505081 8.967166 5.898620 6.054396 4.346154 4.361366 2.513463 2.513018 7.593327 7.420909 0.000000 4.285388 2.134249 5.054145 2.701212 4.002755 3.530051 5.071787 6.483587 4.206654 4.263841 5.353482 5.389502 7.017215 7.551380 5.862166 1.110972 8.425458 8.873392 9.262802 2.379818 4.630439 4.181637 4.279486 6.079733 6.141192 6.511193 7.447834 6.865295 0.000000 4.821629 2.055335 4.615599 3.338453 4.484035 4.050642 5.057188 6.541922 5.110566 4.218263 6.103210 5.369120 7.383712 7.339407 6.214919 1.100692 8.766099 8.727051 9.367027 3.589009 5.381812 5.410240 3.807766 7.002210 5.842261 7.122734 6.989868 7.176850 1.806587 0.000000 5.192843 2.139836 4.592305 2.746028 4.221772 2.819411 4.929595 6.408915 3.651019 3.021708 4.467996 3.958931 7.181934 7.275391 4.598797 1.108609 8.571630 8.648291 9.227373 2.968109 4.882042 4.077270 3.034548 5.330753 4.565588 6.874940 6.990257 5.527326 1.809494 1.805317 0.000000 5.293461 7.479572 5.838744 6.548709 5.080773 6.955000 4.753146 3.448073 7.181907 7.523271 7.921215 8.237340 2.173743 3.918517 8.421481 8.835005 1.095301 3.442168 2.179126 6.842535 4.504815 7.059384 7.631934 8.334985 8.860259 2.481681 5.013159 9.162571 8.982993 9.488938 9.259953 0.000000 6.749265 7.661124 4.855627 7.290101 6.038535 7.423377 4.672729 3.450424 8.187338 7.174389 8.668123 7.725179 3.924347 2.173050 8.453975 9.091461 3.442311 1.095322 2.181297 8.135595 6.127636 8.631361 6.817798 9.416341 7.819473 5.018452 2.524311 9.060756 9.718564 9.425071 9.384926 4.348149 0.000000 6.795291 8.509540 6.138581 7.816019 6.368489 8.056134 5.440621 3.936936 8.509842 8.207204 9.062183 8.785540 3.441342 3.438571 9.194172 9.953468 2.179906 2.182748 1.095770 8.397879 6.080017 8.672536 8.106769 9.602703 9.130895 4.332240 4.356502 9.819966 10.343393 10.458974 10.317639 2.510047 2.514707 0.000000 0.3604052 0.2240895 0.1654803 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10296 NPrTT= 52110 LenC2= 9302 LenP2D= 30137. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 9.72D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -781.170879757188 -781.182084816443 -0.011205059255 -781.370271992394 -0.188187175951 -781.403478202210 -0.033206209815 -781.459857331530 -0.056379129321 -781.461629228163 -0.001771896632 -781.461819792706 -0.000190564544 -781.461866298012 -0.000046505305 -781.461869800427 -0.000003502416 -781.461870045249 -0.000000244821 -781.461870078080 -0.000000032831 -781.461870080460 -0.000000002380 -781.461870080834 -0.000000000374 -781.461870080866 -0.000000000031 -781.461870080901 -0.000000000035 -781.461870081 15 7.696451466116e+02 -4.537072723600e+03 1.624957410709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535452. IVT= 167793 IEndB= 167793 NGot= 939524096 MDV= 638459058 LenX= 638459058 LenY= 638409776 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.95930134e-01 1.28554967e+00 -1.10975117e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004466237 -0.021296120 -0.004968114 -0.009061813 -0.004555745 0.005172614 0.016621255 -0.021690483 0.074933404 0.002269899 -0.007398160 0.003653180 0.004012766 0.016016072 -0.018853032 0.000554334 -0.006901579 -0.007914993 -0.018317171 0.021313283 -0.066082218 0.004372023 -0.004091799 0.005070817 0.000047936 -0.000473273 -0.004957423 -0.001044402 -0.007554175 0.012057358 0.000320463 0.006741388 -0.009236251 0.001083158 0.003116136 0.009181671 0.008989496 0.006084763 -0.001449660 -0.004293716 -0.008412764 0.001967042 0.001556262 0.011284468 0.001800325 -0.003775993 -0.004238551 0.012229026 0.001337253 0.009223169 -0.001502535 -0.009029952 -0.003913450 -0.000778438 -0.008705259 0.006967977 -0.002838198 -0.004226921 0.003142949 -0.001343399 0.002179215 -0.003754817 0.009521183 -0.000153121 -0.002874308 -0.005363443 0.000711945 0.000448932 -0.001142640 0.000530246 0.003148616 -0.003641952 0.000201999 0.001433499 0.003856661 0.001303878 0.001076453 0.000188419 -0.000264557 -0.003272421 0.000832232 0.000890132 0.004715058 0.000566001 0.005676151 -0.004386965 -0.008031052 0.008615545 -0.001483764 -0.000239949 0.008851328 0.006018098 -0.000684261 0.000814465 0.004521689 -0.000631852 -0.004159657 -0.001607581 -0.000239847 -0.003440950 0.002653406 -0.001130676 0.074933404 0.012104974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.485552154768 -781.485574946348 -0.000022791580 -781.485574628032 0.000000318316 -781.485575079639 -0.000000451607 -781.485575135687 -0.000000056048 -781.485575142990 -0.000000007303 -781.485575143180 -0.000000000191 -781.485575143171 0.000000000010 -781.485575143236 -0.000000000065 -781.485575143 9 7.686526528087e+02 -4.433324713293e+03 1.573850685933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535452. IVT= 167793 IEndB= 167793 NGot= 939524096 MDV= 638459058 LenX= 638459058 LenY= 638409776 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= 24531 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 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 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-2.05706 0.62922 -0.15060 -0.10273 0.08443 -0.05853 0.03607 0.09119 -0.05831 -0.00596 -0.00051 0.01481 -0.05698 -0.01773 0.00398 0.01853 0.04672 0.03832 -0.05186 -0.02961 0.00419 0.00576 -0.00189 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21561 0.76990 1.33111 1.04781 1.25759 0.52055 0.27850 0.46879 0.03263 0.02362 0.03220 1.13240 0.85933 0.94630 0.92584 1.03856 1.13480 1.23453 0.23764 0.33656 0.39258 1.13255 0.85910 0.97737 0.87928 1.28646 0.98662 1.08814 0.41320 0.34387 0.22837 1.17443 0.81389 0.73389 0.64066 0.87364 0.80832 0.87163 0.04042 0.05576 0.08774 1.17457 0.81376 0.72438 0.84822 0.87996 0.77275 0.87814 0.13160 0.20335 0.25054 1.17440 0.81393 0.75212 0.41306 0.79375 0.87145 0.91902 0.17891 -0.08975 -0.21026 1.17464 0.81370 0.79012 0.35867 0.89725 0.70297 0.85587 0.02734 0.13709 0.01508 1.17437 0.81387 0.75416 0.46591 0.88147 0.79905 0.92164 -0.06027 0.18825 -0.26033 1.17439 0.81405 0.75056 0.55543 0.78605 0.89576 0.92978 0.21983 0.09487 0.21166 1.17439 0.81399 0.75492 0.56086 0.77415 0.91190 0.92422 0.19922 0.10064 0.12684 1.17442 0.81415 0.75548 0.52015 0.78380 0.89822 0.92204 0.22548 0.10379 0.02268 1.17442 0.81413 0.75499 0.53156 0.77588 0.88995 0.93835 0.19776 0.01992 0.14238 1.17440 0.81397 0.75522 0.56644 0.90747 0.76828 0.93027 0.09331 0.19671 0.11438 1.17441 0.81401 0.75601 0.56187 0.89614 0.75502 0.95152 0.06825 0.19517 0.17869 1.17443 0.81417 0.75612 0.53772 0.77948 0.90826 0.91183 0.21826 0.14495 -0.00886 1.17436 0.81430 0.74875 0.67363 0.72461 0.94756 0.96041 0.07153 0.19197 0.20420 1.17440 0.81410 0.75427 0.53358 0.89302 0.77829 0.93645 0.03499 0.21490 0.11953 1.17441 0.81414 0.75521 0.53289 0.90394 0.77534 0.92769 0.07089 0.20755 0.06580 1.17445 0.81413 0.75999 0.53187 0.91465 0.76334 0.91321 0.15725 0.22309 -0.02818 0.51234 0.27988 0.51177 0.18044 0.51579 0.25470 0.50800 0.19432 0.51595 0.25714 0.51575 0.25452 0.51732 0.23708 0.50971 0.21324 0.51573 0.25443 0.51231 0.28606 0.51357 0.24780 0.51186 0.26647 0.51540 0.25269 0.51522 0.25057 0.51522 0.25042 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 Br O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.021690 -0.238529 -0.194967 -0.100367 -0.677278 0.383366 0.227272 0.321878 -0.432379 -0.341137 -0.220200 -0.239324 -0.320437 -0.351076 -0.236357 -0.511326 -0.253527 -0.227833 -0.223790 0.207774 0.307787 0.229507 0.297685 0.226919 0.229737 0.245607 0.277045 0.229841 0.201637 0.238633 0.221666 0.231909 0.234210 0.234361 0.00000 7.71351616e-02 1.27691610e+00 -6.88961466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1961 3.2456 -1.7512 3.6931 -100.0986 -123.2842 -113.5272 -4.5745 -0.6229 0.1192 12.2047 -10.9809 -1.2238 -4.5745 -0.6229 0.1192 -64.2613 58.0735 50.5409 36.3747 34.2055 15.7491 -4.4810 31.4313 21.5168 3.8711 -4841.2372 -2034.5068 -1085.1373 -319.0649 -223.2468 -24.0413 -237.8758 -181.4442 -244.1020 -1106.5119 -954.3450 -521.2540 -103.9791 -42.9812 -25.5705 0 -781.4855751 3.698E-9 1.936E-5 9.0738983,-8.1640243,-0.909874,-3.4010518,-0.4630813,0.0886247 C01 [X(C16H15Br1O2)] 0.0771352 1.2769161 -0.6889615 @ -0.000004273 -0.000018163 -0.000017490 0.000018034 0.000013215 -0.000019466 -0.000028856 0.000030403 -0.000070182 -0.000024081 -0.000036797 -0.000023359 0.000041975 0.000061909 0.000031540 0.000006269 0.000010121 -0.000006780 0.000016055 -0.000059061 0.000077606 -0.000016447 0.000014495 -0.000036195 0.000005643 -0.000001269 0.000002410 -0.000005726 0.000004449 0.000001673 -0.000000999 0.000005948 0.000005907 -0.000000707 -0.000007917 0.000005529 0.000052563 -0.000015666 0.000022008 -0.000018073 0.000002905 0.000012402 -0.000001920 0.000003293 0.000002331 -0.000009187 0.000000556 0.000006336 -0.000044510 0.000013322 0.000012725 0.000016952 -0.000014775 0.000014719 0.000008698 -0.000002613 -0.000025894 -0.000000516 0.000006257 0.000002453 -0.000007212 -0.000000987 -0.000006963 -0.000001623 0.000005097 0.000003676 0.000004000 -0.000004216 0.000004734 -0.000001495 0.000002839 0.000005589 -0.000002935 -0.000002443 0.000002606 -0.000013848 0.000001569 -0.000001397 0.000001673 -0.000006704 -0.000002197 -0.000002796 -0.000000901 0.000007355 0.000006855 0.000006696 -0.000004744 0.000002747 -0.000001515 -0.000010270 0.000002212 -0.000000655 -0.000004474 0.000006521 -0.000000281 0.000000681 -0.000003930 -0.000006181 0.000000219 -0.000001064 -0.000002930 0.000006913 304.0739999999998 AuxInfo=1/0/N:16,19,15,17,18,11,12,13,14,9,10,8,6,5,7,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34BrOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s2;s13;s14;s17s18;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000288801 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.0739999999998 0 1 AuxInfo=1/0/N:16,19,15,17,18,11,12,13,14,9,10,8,6,5,7,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34BrOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s2;s13;s14;s17s18;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25550.inp" -scrdir="/scratch/" chk=000288801-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 000288801 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000200 0.000053 0.057323 0.018450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.690472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.3357720588 221 511 221 67 67 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 34 34 34 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 0 304.0739999999998 AuxInfo=1/0/N:16,19,15,17,18,11,12,13,14,9,10,8,6,5,7,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34BrOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s2;s13;s14;s17s18;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.233417 0.000000 3.725144 2.928292 0.000000 2.948728 1.455168 2.977340 0.000000 2.056385 2.450747 2.445074 1.543555 0.000000 4.360904 2.503046 3.331085 1.537926 2.536289 0.000000 2.906208 3.099823 1.261963 2.656367 1.542591 3.204925 0.000000 3.552849 4.581164 2.407686 3.991456 2.617276 4.406487 1.505726 0.000000 5.128473 3.728761 4.596793 2.555385 3.391491 1.417134 4.249634 5.199739 0.000000 5.250699 2.951704 3.076857 2.571884 3.373282 1.417542 3.432521 4.623644 2.447853 0.000000 6.478797 4.896071 5.429381 3.861204 4.628480 2.457681 5.221208 6.039266 1.413423 2.831504 0.000000 6.574444 4.327021 4.220793 3.866837 4.613813 2.450524 4.581759 5.554566 2.820165 1.411899 2.446968 0.000000 3.607070 5.368195 3.713193 4.527580 3.034748 5.004028 2.583542 1.422023 5.494164 5.516901 6.366806 6.390400 0.000000 4.783958 5.512365 2.805169 5.128400 3.901087 5.372564 2.499938 1.422607 6.239298 5.251527 6.896542 6.022524 2.450240 0.000000 7.104914 5.138467 5.275734 4.375408 5.132608 2.837572 5.361740 6.197033 2.447174 2.453640 1.413967 1.415386 6.774433 6.800616 0.000000 4.353419 1.465396 4.291000 2.427044 3.758422 3.094748 4.542750 6.025969 4.059529 3.506020 5.111176 4.674292 6.760001 6.951118 5.369421 0.000000 4.848792 6.760943 4.865061 5.928883 4.445159 6.309268 3.864166 2.457513 6.702348 6.735845 7.440849 7.476393 1.410754 2.823232 7.802936 8.164140 0.000000 5.777207 6.874498 4.212822 6.398097 5.075378 6.604076 3.808638 2.459437 7.324274 6.519144 7.897664 7.163486 2.829026 1.407746 7.824610 8.321310 2.449160 0.000000 5.807636 7.415293 5.068626 6.738798 5.297731 7.009376 4.345022 2.841167 7.528584 7.172630 8.143075 7.821486 2.449397 2.445305 8.281446 8.859564 1.414356 1.416070 0.000000 2.988351 2.106946 4.037311 1.115869 2.133628 2.157823 3.546354 4.732454 2.623885 3.431306 4.023129 4.584980 4.994001 5.989634 4.825479 2.589816 6.376809 7.181736 7.349957 0.000000 2.540484 3.382054 3.270053 2.152068 1.102344 2.756265 2.185437 2.741559 3.154524 3.772959 4.339728 4.807862 2.689889 4.119032 5.044394 4.537290 4.032940 5.097868 5.065777 2.389285 0.000000 4.908959 4.039087 5.178653 2.750643 3.474477 2.182029 4.619083 5.480372 1.098283 3.443535 2.177510 3.918295 5.527106 6.669444 3.440596 4.314297 6.724517 7.689614 7.715827 2.382573 3.037053 0.000000 5.104664 2.647677 2.437654 2.755109 3.411242 2.166324 3.156610 4.436144 3.431799 1.094482 3.925803 2.191048 5.533320 4.900573 3.453289 3.341373 6.750541 6.241380 7.056129 3.771227 4.072250 4.336780 0.000000 7.199414 5.843940 6.444849 4.733139 5.441224 3.448796 6.129023 6.829669 2.178558 3.927286 1.095798 3.441816 6.983984 7.722778 2.180823 5.977909 7.973788 8.627026 8.742079 4.708071 4.991482 2.504826 5.021560 0.000000 7.353883 4.986478 4.562341 4.743927 5.420145 3.441475 5.140586 6.053158 3.915960 2.173826 3.440134 1.095802 7.020488 6.288659 2.179762 5.309847 8.030128 7.397996 8.200551 5.549117 5.703219 5.014061 2.524169 4.348052 0.000000 3.072145 5.119356 4.089869 4.136390 2.689610 4.739475 2.839960 2.194931 5.074245 5.516522 6.067046 6.444343 1.094576 3.451186 6.688564 6.417005 2.162043 3.923173 3.431933 4.374861 2.097291 4.907976 5.659578 6.602757 7.209001 0.000000 5.166269 5.331750 2.427516 5.183296 4.186453 5.350674 2.651367 2.164520 6.370670 4.972301 6.966018 5.719593 3.432001 1.094936 6.678186 6.716740 3.917898 2.187131 3.446950 6.161851 4.616520 6.938758 4.441155 7.879141 5.827454 4.345300 0.000000 8.181955 6.203839 6.213060 5.471310 6.192415 3.933478 6.339824 7.074420 3.441069 3.446131 2.180296 2.182706 7.633031 7.567742 1.095907 6.369566 8.564191 8.505081 8.967166 5.898620 6.054396 4.346153 4.361365 2.513463 2.513018 7.593327 7.420909 0.000000 4.285388 2.134249 5.054145 2.701212 4.002754 3.530051 5.071787 6.483587 4.206654 4.263840 5.353482 5.389502 7.017214 7.551380 5.862165 1.110972 8.425458 8.873391 9.262801 2.379818 4.630439 4.181637 4.279486 6.079732 6.141191 6.511193 7.447834 6.865295 0.000000 4.821630 2.055335 4.615600 3.338453 4.484036 4.050642 5.057188 6.541922 5.110566 4.218263 6.103210 5.369120 7.383713 7.339407 6.214918 1.100692 8.766100 8.727052 9.367027 3.589009 5.381812 5.410240 3.807766 7.002210 5.842260 7.122735 6.989868 7.176850 1.806587 0.000000 5.192844 2.139835 4.592305 2.746027 4.221771 2.819411 4.929595 6.408915 3.651020 3.021707 4.467996 3.958931 7.181933 7.275391 4.598797 1.108609 8.571630 8.648290 9.227373 2.968110 4.882042 4.077270 3.034548 5.330753 4.565588 6.874940 6.990256 5.527326 1.809493 1.805316 0.000000 5.293461 7.479572 5.838744 6.548710 5.080773 6.955001 4.753146 3.448074 7.181908 7.523272 7.921215 8.237340 2.173743 3.918517 8.421481 8.835006 1.095300 3.442167 2.179125 6.842536 4.504816 7.059384 7.631934 8.334986 8.860259 2.481681 5.013159 9.162572 8.982993 9.488938 9.259953 0.000000 6.749266 7.661124 4.855626 7.290102 6.038535 7.423377 4.672729 3.450424 8.187339 7.174390 8.668123 7.725179 3.924348 2.173050 8.453974 9.091462 3.442312 1.095323 2.181297 8.135595 6.127637 8.631361 6.817798 9.416341 7.819473 5.018453 2.524311 9.060757 9.718564 9.425071 9.384925 4.348149 0.000000 6.795291 8.509540 6.138581 7.816020 6.368490 8.056135 5.440621 3.936937 8.509842 8.207205 9.062183 8.785541 3.441343 3.438572 9.194172 9.953468 2.179907 2.182749 1.095771 8.397879 6.080018 8.672536 8.106769 9.602703 9.130895 4.332241 4.356502 9.819967 10.343394 10.458975 10.317639 2.510046 2.514707 0.000000 C16H15BrO2 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 0 304.0739999999998 AuxInfo=1/0/N:16,19,15,17,18,11,12,13,14,9,10,8,6,5,7,4,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34BrOO1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s2;s13;s14;s17s18;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3604052 0.2240894 0.1654803 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= 10296 NPrTT= 52110 LenC2= 9302 LenP2D= 30137. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 9.72D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 218 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -781.204857879084 -780.831163192984 0.373694686100 -781.265680843739 -0.434517650755 -781.471217730874 -0.205536887135 -781.477388058197 -0.006170327322 -781.485057790803 -0.007669732607 -781.485577147046 -0.000519356243 -781.485635584569 -0.000058437523 -781.485649397433 -0.000013812863 -781.485651310782 -0.000001913349 -781.485652081630 -0.000000770848 -781.485652181888 -0.000000100258 -781.485652191821 -0.000000009933 -781.485652193256 -0.000000001435 -781.485652193338 -0.000000000081 -781.485652193359 -0.000000000021 -781.485652193 16 7.686521723120e+02 -4.433323358643e+03 1.573849762079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306535816. IVT= 168157 IEndB= 168157 NGot= 939524096 MDV= 638458694 LenX= 638458694 LenY= 638409412 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523531 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=306377880. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.68D+02 8.06D+00. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.21D+02 1.78D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.33D-01 7.65D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.36D-04 9.43D-04. 75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.84D-08 1.61D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.34D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.20D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.712 3.598 197.062 -8.100 -11.389 169.520 341.700 15.766 352.611 -36.450 -42.824 385.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2814.600S 2018-04-14T05:08:44.000+02:00 -18.76295 -18.76269 -10.00305 -9.97267 -9.97225 -9.93207 -9.92940 -9.92503 -9.92437 -9.92103 -9.92072 -9.91940 -9.91742 -9.91402 -9.91262 -9.91157 -9.90918 -9.90377 -0.96075 -0.93754 -0.79206 -0.78414 -0.76238 -0.70807 -0.70240 -0.68918 -0.67840 -0.66294 -0.62762 -0.59324 -0.56882 -0.55415 -0.55052 -0.52814 -0.49801 -0.47689 -0.46868 -0.44681 -0.42592 -0.42448 -0.41549 -0.41246 -0.39764 -0.39324 -0.39001 -0.38732 -0.38585 -0.37577 -0.37145 -0.35542 -0.34658 -0.33764 -0.32632 -0.32218 -0.32161 -0.31139 -0.30775 -0.30311 -0.26484 -0.25220 -0.24750 -0.23933 -0.23656 -0.23094 -0.22871 -0.21342 -0.20072 -0.11526 -0.06570 -0.05021 -0.04245 -0.03884 -0.00125 0.03812 0.04306 0.05543 0.06191 0.08717 0.09437 0.09787 0.10111 0.10916 0.11281 0.11975 0.12434 0.12794 0.13222 0.13663 0.14533 0.15355 0.15881 0.16283 0.16537 0.17323 0.17899 0.19128 0.20118 0.20331 0.20615 0.21468 0.21677 0.22645 0.23457 0.25167 0.25544 0.26733 0.27021 0.27367 0.27662 0.28151 0.29151 0.29546 0.30616 0.31889 0.32382 0.32795 0.33399 0.34273 0.34595 0.35081 0.35526 0.36035 0.36308 0.37018 0.37466 0.37598 0.38287 0.39272 0.39570 0.39718 0.40287 0.40957 0.41550 0.41837 0.42213 0.42609 0.43723 0.44791 0.45073 0.45650 0.47249 0.47918 0.49172 0.49521 0.50631 0.51596 0.52361 0.53376 0.55340 0.57759 0.58935 0.60045 0.60820 0.61388 0.62189 0.62544 0.64816 0.64936 0.65981 0.67265 0.71339 0.72197 0.73393 0.75584 0.78747 0.81581 0.82488 0.86536 0.88302 0.89623 0.89814 0.91117 0.91575 0.92855 0.95423 0.96117 0.96613 0.98377 1.00584 1.01375 1.03328 1.05034 1.06365 1.07920 1.10081 1.10859 1.11709 1.13832 1.16216 1.17269 1.19121 1.21094 1.24704 1.28599 1.30215 1.32118 1.34314 1.39759 1.47510 1.50838 1.70363 1.76480 6.96649 22.28227 22.33947 22.48786 22.52333 22.53449 22.54244 22.55398 22.58428 22.60086 22.64641 22.65770 22.66524 22.67632 22.69561 22.76407 22.77958 41.54362 41.56881 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 Br O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.021524 -0.238451 -0.194894 -0.100405 -0.676896 0.383068 0.226955 0.322002 -0.432401 -0.340851 -0.220147 -0.239421 -0.320518 -0.351119 -0.236304 -0.511362 -0.253585 -0.227807 -0.223735 0.207765 0.307748 0.229536 0.297698 0.226896 0.229778 0.245599 0.277064 0.229833 0.201633 0.238645 0.221686 0.231947 0.234198 0.234322 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 Br O O C C C C C C C C C C C C C C C C 0.021524 -0.238451 -0.194894 0.107360 -0.369148 0.383068 0.226955 0.322002 -0.202865 -0.043153 0.006748 -0.009642 -0.074919 -0.074055 -0.006470 0.150602 -0.021638 0.006391 0.010587 0.00000 -1.37541618e-01 -8.47802306e-01 -1.17238257e+00 2.11712009e+02 3.59770019e+00 1.97061612e+02 -8.09950630e+00 -1.13887988e+01 1.69519910e+02 -0.7594 -0.0004 -0.0002 0.0005 3.6605 6.3842 18.9855 38.2661 42.7107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8973 38.2549 42.7013 55.9714 77.6520 82.8620 97.0650 136.8420 148.5934 160.0545 177.4297 180.4587 218.1063 238.7884 273.7146 309.8341 399.3026 407.0557 412.4926 420.1460 454.8810 473.4698 554.0151 563.4675 613.9002 614.5902 618.1485 689.1712 692.3764 704.4754 714.7731 751.4821 766.8764 802.8392 843.6765 854.1042 860.2112 920.2628 929.7493 941.5993 947.4173 983.4964 988.5310 989.9017 991.2116 1003.7104 1010.6408 1023.3391 1027.7404 1034.1225 1079.2761 1089.2419 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6.5092 1.0823 1.0350 1.1013 1.0849 1.0883 1.0982 1.0866 1.0852 1.0881 1.0924 1.0925 1.0972 1.0959 1.0979 1.1011 0.0012 0.0038 0.0045 0.0097 0.0104 0.0257 0.0350 0.0677 0.0582 0.0482 0.0578 0.0548 0.1474 0.0952 0.1722 0.4005 0.2629 0.2818 0.4525 0.4199 0.8612 0.5750 0.7487 1.1845 1.4267 1.4351 1.3910 1.5421 0.6055 0.6051 0.5630 1.7991 0.6675 0.9811 1.7836 0.5405 0.5447 1.3617 1.2124 0.9005 1.2072 0.8312 1.3392 2.6470 1.2794 0.7981 0.8094 1.7750 1.3286 2.0295 1.1162 1.1168 1.5996 0.9303 1.0942 1.0982 0.8630 0.8659 1.3006 1.2727 0.9901 2.4385 1.4313 1.5471 1.3425 1.3745 1.4857 6.3381 10.0814 1.5874 2.7562 2.1161 1.3203 1.3560 2.8279 2.8141 10.9270 9.0858 10.0610 9.1021 9.9622 5.3995 5.2565 5.9138 6.0306 6.1887 6.2674 6.2606 6.2648 6.3231 6.3497 6.3938 6.4470 6.4520 6.5011 6.5233 0.9142 1.2535 0.3763 0.4249 2.7001 0.1537 2.3794 1.7262 0.9772 0.2512 0.7027 1.5011 0.0655 7.7396 4.9263 2.7369 0.1408 0.0566 2.4583 4.1091 0.2153 12.9335 83.5560 39.4814 0.3747 1.5275 0.6647 1.7023 41.3157 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