Gaussian 09 GINC-KIMIK2069 CBGUSER 000272048 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,11,12,10,13,5,7,6,9,4,8,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s2s3s9;s11;s12s16;s3;s10;s11;s12;s13;s14;s16;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18028.inp" -scrdir="/scratch/" chk=000272048.chk nprocshared=4 mem=3GB #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 000272048 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 16 16 17 18 18 18 8 15 15 18 26 5 6 9 7 11 8 10 8 12 13 15 14 19 16 20 17 21 14 22 23 17 24 25 27 28 29 1.2029 1.2204 1.3926 1.4764 1.0125 1.4815 1.4318 1.3858 1.4312 1.3818 1.5069 1.3786 1.503 1.379 1.4167 1.4984 1.4131 1.0917 1.4132 1.0934 1.4131 1.0905 1.3882 1.0921 1.0896 1.3903 1.091 1.0895 1.1024 1.1024 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 18 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 13 6 6 14 5 5 16 7 7 17 9 9 14 10 10 13 2 2 3 11 11 17 12 12 16 3 3 3 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 26 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 15 15 14 19 19 16 20 20 17 21 21 14 22 22 13 23 23 3 9 9 17 24 24 16 25 25 27 28 29 28 29 29 120.9286 122.2207 116.802 108.2356 132.2192 119.5423 108.3443 131.3727 120.2697 109.3903 121.6984 128.9112 109.4709 121.3101 129.2092 127.3246 128.1476 104.5276 118.6852 121.9097 119.3965 118.2884 120.9428 120.7688 118.2983 121.5284 120.1553 118.1737 121.0425 120.7833 121.1714 118.9156 119.9109 120.5628 119.2706 120.1666 121.4871 124.6956 113.8167 121.271 118.7559 119.9723 120.662 119.1711 120.1652 110.9409 110.6666 110.4345 109.0928 107.8128 107.7913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 26 26 15 15 15 26 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 15 15 4 4 13 13 6 6 19 19 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 18 18 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 17 17 17 17 2 9 2 9 27 28 29 27 28 29 7 11 7 11 8 10 8 10 13 15 13 15 8 12 8 12 16 20 16 20 1 7 1 7 14 19 14 19 1 6 1 6 17 21 17 21 14 22 14 22 2 3 2 3 13 23 13 23 17 24 17 24 16 25 16 25 10 23 10 23 12 25 12 25 0.4375 -179.8107 -176.9429 2.8088 -116.5275 122.2294 2.9523 60.9897 -60.2533 -179.5304 -1.7934 176.8487 177.5642 -3.7937 1.7149 -178.3457 -177.7383 2.2012 178.0236 -0.9012 -2.6778 178.3974 1.1656 -179.8691 -177.6545 1.3107 -179.7953 -1.3346 -1.2877 177.173 178.8413 -0.9897 -1.0925 179.0765 -0.3781 179.5375 179.5485 -0.5359 -179.963 -0.1339 1.1779 -178.993 -0.3539 179.9176 178.387 -1.3415 1.4633 -178.0024 -179.5843 0.95 62.4172 -117.3253 -116.5002 63.7573 -0.8853 179.0639 179.1989 -0.8519 0.3761 -179.9547 -178.1065 1.5628 -0.5691 179.9101 179.1601 -0.3607 0.3543 -179.5945 179.8148 -0.134 0.5705 -179.9135 -179.0948 0.4212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7762 LenP2D= 26088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.14D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00679 0.00917 0.01078 0.01428 0.01598 0.01680 0.01707 0.01715 0.01758 0.01824 0.01996 0.02007 0.02064 0.02073 0.02079 0.02083 0.02130 0.02184 0.02191 0.02210 0.02221 0.04425 0.04751 0.07164 0.07620 0.14281 0.14982 0.15849 0.15994 0.15996 0.15999 0.16000 0.16001 0.16007 0.16014 0.16141 0.21433 0.21973 0.22074 0.22538 0.22711 0.23658 0.24022 0.24610 0.24954 0.24985 0.25010 0.25629 0.28720 0.30968 0.32039 0.32380 0.32849 0.33407 0.33444 0.34386 0.34562 0.34621 0.34706 0.34753 0.34861 0.34882 0.34922 0.36016 0.37026 0.39744 0.40933 0.41742 0.42753 0.43683 0.45241 0.45649 0.46145 0.46837 0.47421 0.48638 0.50349 0.57921 0.80582 0.98213 RFO step: Lambda=-1.09262241D-06. 1 2 0.00101727 0.00000072 0.00000351 0.00000349 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 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 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 2.38607 2.40303 2.62443 2.77335 1.92939 2.83601 2.70568 2.68048 2.70498 2.66180 2.84298 2.64577 2.82594 2.65129 2.70273 2.85558 2.67668 2.06889 2.68568 2.06382 2.67824 2.06933 2.66493 2.07179 2.06876 2.67455 2.07091 2.06976 2.08944 2.08892 2.08175 2.13369 2.06989 2.07622 1.87879 2.33429 2.06925 1.88872 2.31363 2.08071 1.91140 2.14993 2.22171 1.91003 2.13439 2.23864 2.21340 2.23435 1.83544 2.05967 2.15600 2.06737 2.06171 2.09299 2.12848 2.06984 2.10507 2.10767 2.06418 2.09477 2.12423 2.13556 2.07232 2.07459 2.08910 2.10332 2.09077 2.12777 2.15748 1.99791 2.12401 2.07581 2.08329 2.09290 2.09785 2.09238 1.94341 1.93942 1.87668 1.90191 1.89783 1.90371 0.02621 -3.10704 -3.02599 0.12394 -2.00574 2.15374 0.07158 1.04615 -1.07756 3.12346 -0.02779 3.09570 3.06723 -0.09246 0.02143 -3.13764 -3.08187 0.04225 -3.13965 0.02047 -0.04858 3.11153 0.02326 -3.13406 -3.10306 0.02281 3.13356 -0.04533 -0.02773 3.07657 3.13337 -0.00750 0.01016 -3.13071 -0.00471 3.13374 3.11618 -0.02855 3.13217 -0.01016 0.00751 -3.13482 -0.00223 -3.13969 3.12047 -0.01699 0.02080 -3.07979 -3.13836 0.04424 0.73515 -2.41495 -2.38784 0.74525 -0.02470 3.11643 3.12011 -0.02195 0.01352 -3.14116 -3.09072 0.03779 -0.01255 3.14067 3.12483 -0.00513 0.01684 -3.12429 3.11737 -0.02376 0.00705 3.13705 -3.12141 0.00859 0.00023 0.00032 0.00000 -0.00002 0.00007 -0.00017 -0.00023 -0.00011 -0.00016 0.00005 0.00010 0.00008 0.00011 0.00005 -0.00007 0.00008 0.00007 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00010 0.00002 0.00000 0.00010 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00008 -0.00016 0.00008 0.00011 -0.00019 0.00008 0.00004 -0.00012 0.00008 -0.00006 -0.00001 0.00007 -0.00004 -0.00001 0.00006 0.00003 0.00002 -0.00005 0.00005 -0.00018 0.00013 -0.00003 0.00003 0.00000 -0.00004 0.00006 -0.00003 -0.00001 0.00004 -0.00002 -0.00007 -0.00004 0.00012 -0.00001 0.00000 0.00001 0.00018 -0.00001 -0.00016 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00002 -0.00003 -0.00001 -0.00005 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00041 0.00020 -0.00018 -0.00013 0.00006 -0.00032 -0.00027 -0.00026 -0.00020 -0.00002 -0.00009 0.00019 0.00007 0.00008 -0.00022 0.00034 -0.00010 -0.00002 -0.00007 0.00001 -0.00006 -0.00003 0.00026 0.00000 0.00000 0.00013 -0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00024 -0.00065 0.00056 0.00029 -0.00065 0.00037 -0.00004 -0.00019 0.00023 -0.00026 -0.00034 0.00060 -0.00012 -0.00006 0.00018 0.00004 -0.00019 0.00012 0.00007 -0.00022 0.00013 0.00003 0.00010 -0.00013 -0.00015 0.00038 -0.00023 -0.00010 0.00005 0.00005 -0.00030 0.00014 0.00016 0.00016 -0.00005 -0.00011 0.00051 -0.00030 -0.00023 -0.00002 0.00009 -0.00007 0.00009 0.00002 -0.00011 -0.00007 0.00011 -0.00020 -0.00002 0.00018 0.00001 0.00050 0.00091 -0.00210 -0.00168 -0.00148 -0.00147 -0.00142 0.00111 0.00111 0.00116 -0.00016 -0.00017 0.00033 0.00031 0.00029 0.00043 -0.00008 0.00006 -0.00068 -0.00007 -0.00016 0.00046 -0.00005 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00020 -0.00032 -0.00034 -0.00045 0.00003 -0.00010 0.00019 0.00005 0.00010 0.00022 0.00006 0.00017 0.00000 -0.00004 0.00005 0.00001 0.00016 -0.00017 -0.00043 -0.00075 0.00208 0.00167 0.00270 0.00228 -0.00002 -0.00012 0.00012 0.00002 -0.00004 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00001 0.00005 -0.00008 0.00002 0.00025 0.00035 0.00005 0.00001 -0.00002 -0.00006 -0.00003 0.00019 0.00005 0.00007 0.00013 -0.00003 -0.00026 0.00020 -0.00018 0.00019 0.00035 0.00004 0.00025 0.00007 0.00001 0.00007 0.00021 0.00002 0.00004 -0.00003 0.00004 0.00007 0.00002 0.00007 0.00002 0.00012 0.00003 0.00004 0.00006 -0.00004 -0.00001 0.00018 -0.00052 0.00017 0.00000 0.00020 -0.00019 0.00012 -0.00005 -0.00007 0.00007 0.00025 -0.00032 -0.00001 0.00007 -0.00006 0.00005 0.00014 -0.00019 0.00008 -0.00002 -0.00006 -0.00008 0.00006 0.00001 0.00004 0.00007 -0.00012 0.00004 0.00018 -0.00022 0.00004 -0.00048 0.00044 -0.00011 -0.00003 0.00014 0.00012 0.00043 -0.00054 -0.00001 -0.00019 0.00020 -0.00007 -0.00019 0.00026 -0.00014 -0.00015 -0.00011 0.00006 0.00015 0.00021 -0.00070 -0.00088 0.00156 0.00138 0.00216 0.00229 0.00219 -0.00015 -0.00002 -0.00011 -0.00052 -0.00034 -0.00032 -0.00014 0.00054 0.00042 0.00036 0.00025 -0.00057 -0.00068 -0.00035 -0.00046 0.00029 0.00017 0.00014 0.00002 -0.00018 -0.00050 0.00002 -0.00031 -0.00042 -0.00036 -0.00030 -0.00025 0.00001 -0.00011 -0.00012 -0.00024 0.00009 0.00003 0.00022 0.00016 -0.00007 0.00000 -0.00021 -0.00014 0.00022 0.00007 0.00033 0.00018 -0.00259 -0.00242 -0.00271 -0.00253 -0.00015 -0.00021 -0.00003 -0.00009 -0.00001 -0.00027 0.00031 0.00005 0.00008 0.00021 0.00001 0.00014 0.00004 0.00009 0.00017 0.00022 -0.00004 -0.00018 0.00022 0.00009 0.00038 0.00039 -0.00013 -0.00006 0.00019 -0.00035 -0.00054 -0.00006 -0.00038 0.00017 0.00026 0.00023 0.00032 0.00015 -0.00021 0.00041 0.00011 0.00000 -0.00004 -0.00002 -0.00002 0.00005 0.00028 0.00007 0.00003 0.00025 0.00002 0.00003 0.00000 -0.00005 0.00001 0.00044 -0.00115 0.00074 0.00030 -0.00044 0.00017 0.00007 -0.00024 0.00016 -0.00019 -0.00009 0.00029 -0.00013 0.00002 0.00011 0.00010 -0.00004 -0.00006 0.00015 -0.00024 0.00007 -0.00005 0.00016 -0.00011 -0.00011 0.00045 -0.00035 -0.00006 0.00023 -0.00017 -0.00026 -0.00033 0.00061 0.00006 -0.00008 0.00003 0.00063 0.00013 -0.00076 -0.00003 -0.00010 0.00013 0.00002 -0.00017 0.00015 -0.00021 -0.00005 -0.00031 0.00004 0.00033 0.00021 -0.00020 0.00004 -0.00055 -0.00031 0.00069 0.00082 0.00078 0.00095 0.00109 0.00104 -0.00067 -0.00051 0.00001 0.00017 0.00083 0.00085 0.00028 0.00031 -0.00125 -0.00075 -0.00051 -0.00001 0.00024 0.00017 0.00011 0.00004 -0.00015 -0.00051 0.00002 -0.00034 -0.00062 -0.00067 -0.00064 -0.00070 0.00004 -0.00022 0.00006 -0.00019 0.00020 0.00025 0.00027 0.00033 -0.00007 -0.00004 -0.00016 -0.00013 0.00038 -0.00010 -0.00010 -0.00058 -0.00051 -0.00075 0.00000 -0.00025 -0.00017 -0.00033 0.00009 -0.00007 -0.00005 -0.00024 0.00030 0.00010 0.00005 0.00022 0.00002 0.00019 -0.00004 0.00011 0.00042 0.00057 0.00001 -0.00017 0.00021 0.00003 2.38646 2.40342 2.62431 2.77329 1.92957 2.83566 2.70515 2.68041 2.70460 2.66197 2.84324 2.64600 2.82626 2.65143 2.70252 2.85599 2.67679 2.06888 2.68564 2.06380 2.67822 2.06938 2.66520 2.07186 2.06879 2.67480 2.07092 2.06979 2.08944 2.08887 2.08176 2.13413 2.06873 2.07696 1.87909 2.33385 2.06942 1.88879 2.31340 2.08087 1.91120 2.14984 2.22199 1.90989 2.13441 2.23876 2.21350 2.23431 1.83538 2.05982 2.15576 2.06745 2.06166 2.09315 2.12837 2.06972 2.10553 2.10731 2.06412 2.09499 2.12406 2.13530 2.07199 2.07520 2.08916 2.10323 2.09080 2.12840 2.15761 1.99715 2.12398 2.07571 2.08342 2.09292 2.09768 2.09253 1.94320 1.93937 1.87638 1.90195 1.89816 1.90392 0.02601 -3.10700 -3.02654 0.12363 -2.00505 2.15456 0.07235 1.04711 -1.07647 3.12451 -0.02846 3.09519 3.06724 -0.09229 0.02225 -3.13679 -3.08158 0.04256 -3.14090 0.01972 -0.04909 3.11153 0.02350 -3.13389 -3.10295 0.02285 3.13341 -0.04584 -0.02771 3.07623 3.13275 -0.00817 0.00952 -3.13141 -0.00467 3.13353 3.11624 -0.02874 3.13236 -0.00991 0.00778 -3.13449 -0.00231 -3.13973 3.12031 -0.01711 0.02118 -3.07988 -3.13846 0.04366 0.73464 -2.41570 -2.38785 0.74500 -0.02487 3.11611 3.12019 -0.02202 0.01347 -3.14140 -3.09042 0.03789 -0.01250 3.14089 3.12485 -0.00494 0.01680 -3.12418 3.11779 -0.02319 0.00705 3.13688 -3.12120 0.00863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000064 0.003810 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096840e-06 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 16 16 17 18 18 18 8 15 15 18 26 5 6 9 7 11 8 10 8 12 13 15 14 19 16 20 17 21 14 22 23 17 24 25 27 28 29 1.2627 1.2716 1.3888 1.4676 1.021 1.5008 1.4318 1.4184 1.4314 1.4086 1.5044 1.4001 1.4954 1.403 1.4302 1.5111 1.4164 1.0948 1.4212 1.0921 1.4173 1.095 1.4102 1.0963 1.0947 1.4153 1.0959 1.0953 1.1057 1.1054 1.1016 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 18 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 13 6 6 14 5 5 16 7 7 17 9 9 14 10 10 13 2 2 3 11 11 17 12 12 16 3 3 3 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 26 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 15 15 14 19 19 16 20 20 17 21 21 14 22 22 13 23 23 3 9 9 17 24 24 16 25 25 27 28 29 28 29 29 122.2513 118.5959 118.9585 107.6469 133.745 118.5594 108.2155 132.5613 119.2157 109.5149 123.182 127.2944 109.4364 122.2918 128.2647 126.8182 128.0189 105.1629 118.0104 123.5296 118.4517 118.1273 119.9193 121.9531 118.5928 120.6118 120.7603 118.2688 120.0212 121.7095 122.3586 118.7352 118.8654 119.6967 120.5111 119.7921 121.9121 123.6142 114.4718 121.6971 118.9352 119.3636 119.9142 120.1979 119.8846 111.3492 111.1206 107.5261 108.9714 108.7379 109.0743 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 26 26 15 15 15 26 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 15 15 4 4 13 13 6 6 19 19 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 15 15 15 15 18 18 18 18 18 18 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 17 17 17 2 9 2 9 27 28 29 27 28 29 7 11 7 11 8 10 8 10 13 15 13 15 8 12 8 12 16 20 16 20 1 7 1 7 14 19 14 19 1 6 1 6 17 21 17 21 14 22 14 22 2 3 2 3 13 23 13 23 17 24 17 24 16 25 16 25 10 23 10 23 12 25 12 1.5017 -178.0204 -173.3765 7.1014 -114.9203 123.4 4.101 59.94 -61.7397 178.9613 -1.5924 177.3706 175.7393 -5.2977 1.2277 -179.7735 -176.5779 2.4209 -179.8885 1.1728 -2.7837 178.2776 1.3327 -179.5683 -177.7922 1.3068 179.5398 -2.5972 -1.5887 176.2742 179.5286 -0.4299 0.5819 -179.3765 -0.2697 179.5503 178.544 -1.6359 179.46 -0.5822 0.4301 -179.6121 -0.128 -179.891 178.7898 -0.9732 1.1915 -176.4589 -179.8148 2.5349 42.1209 -138.3662 -136.8134 42.6995 -1.4149 178.5584 178.7689 -1.2577 0.7744 -179.9751 -177.0852 2.1653 -0.7191 179.9471 179.0397 -0.2941 0.9649 -179.0087 178.6123 -1.3613 0.4037 179.7397 -178.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,11,12,10,13,5,7,6,9,4,8,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s2s3s9;s11;s12s16;s3;s10;s11;s12;s13;s14;s16;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.599254 0.000000 6.926030 2.281227 0.000000 3.560255 3.139522 3.490735 0.000000 3.561417 3.417496 4.144337 1.481457 0.000000 2.432271 4.500326 4.683873 1.431806 2.360574 0.000000 2.437074 4.820823 5.462898 2.361726 1.431225 2.380330 0.000000 1.202900 5.412559 5.794316 2.398655 2.396109 1.506921 1.502964 0.000000 4.807890 2.411693 2.422741 1.385829 2.621908 2.434606 3.725902 3.706669 0.000000 3.104413 5.143228 5.048121 2.454557 3.676694 1.378575 3.734970 2.604032 2.840036 0.000000 4.813516 3.114927 4.140199 2.609599 1.381772 3.717786 2.439555 3.704252 3.326698 4.987663 0.000000 3.120214 5.721012 6.498319 3.675942 2.449787 3.736857 1.379025 2.604044 4.995432 5.064838 2.844545 0.000000 5.171489 3.460987 3.058104 2.410855 3.852975 2.772414 4.711690 4.263687 1.416677 2.432883 4.715069 6.063763 0.000000 4.493336 4.699077 4.354945 2.800722 4.257286 2.396594 4.718981 3.848364 2.443364 1.413082 5.386615 6.095260 1.388224 0.000000 6.081186 1.220393 1.392590 2.522077 3.178207 3.827994 4.544188 4.912813 1.498382 4.337956 3.250512 5.613437 2.517141 3.802256 0.000000 5.180636 4.386376 5.444569 3.838937 2.399582 4.702561 2.773325 4.259176 4.713130 6.054301 1.413235 2.435892 6.079404 6.637584 4.637269 0.000000 4.507102 5.525578 6.474983 4.248573 2.790100 4.714623 2.395588 3.845291 5.389031 6.090042 2.443320 1.413134 6.641992 6.934919 5.636863 1.390257 0.000000 8.274471 2.797954 1.476371 4.818824 5.223015 6.094539 6.597657 7.116273 3.814845 6.516291 4.871770 7.479836 4.456911 5.790769 2.496477 6.023180 7.213561 0.000000 2.955555 6.220435 6.106867 3.448234 4.511604 2.154071 4.272520 2.896104 3.931718 1.091718 5.870893 5.494916 3.423452 2.183357 5.429577 6.817796 6.667384 7.580093 0.000000 5.721639 2.273150 3.463464 2.938312 2.164472 4.265219 3.442868 4.558728 3.186695 5.389772 1.093408 3.937419 4.595305 5.512046 2.630547 2.178364 3.428743 3.980264 6.371732 0.000000 2.979875 6.770378 7.494255 4.514051 3.444273 4.279414 2.154491 2.900722 5.880008 5.499611 3.935008 1.090491 6.829296 6.675936 6.620946 3.425196 2.182538 8.521702 5.731632 5.027767 0.000000 6.258146 3.599331 2.943850 3.395078 4.768731 3.864470 5.740247 5.354299 2.166983 3.421964 5.458874 7.070879 1.092100 2.152172 2.702966 6.860691 7.549558 4.164820 4.325217 5.150407 7.876431 0.000000 5.235873 5.567264 5.082430 3.890214 5.344515 3.382329 5.747149 4.755295 3.429923 2.165586 6.471445 7.115169 2.152842 1.089632 4.669508 7.726500 8.002557 6.461953 2.504406 6.561082 7.633850 2.480365 0.000000 6.266510 4.681344 5.819157 4.752040 3.383282 5.728722 3.864266 5.348439 5.454185 7.058852 2.161239 3.423770 6.857823 7.542254 5.109473 1.090984 2.153727 6.143074 7.862698 2.487514 4.325883 7.543184 8.628586 0.000000 5.252763 6.486309 7.466866 5.336128 3.879527 5.743932 3.380969 4.753159 6.474066 7.110995 3.428953 2.164419 7.731393 8.003268 6.665023 2.154518 1.089467 8.113880 7.626291 4.324481 2.502314 8.636421 9.064247 2.482755 0.000000 6.796244 3.193918 1.012472 3.607375 4.413502 4.588805 5.591994 5.741305 2.589613 4.797873 4.626176 6.684914 2.929144 4.072398 2.113749 5.912552 6.808561 2.133728 5.791965 4.125822 7.612341 2.818966 4.715505 6.381388 7.811607 0.000000 8.517844 3.522069 2.135065 5.233051 5.434010 6.502239 6.746297 7.377367 4.427642 7.034399 4.960195 7.500772 5.183863 6.443075 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13244 0.85920 0.97616 0.83496 1.20075 1.24701 0.95763 0.26853 0.30540 0.32972 1.13242 0.85925 0.96772 0.85425 1.16989 1.13464 1.11122 0.41165 0.31189 0.28554 1.15919 0.83119 0.82757 0.69590 1.06736 1.02776 1.00841 0.30033 0.25991 0.19959 1.17432 0.81360 0.75249 0.49251 0.93510 0.91734 0.76463 -0.11162 -0.05092 0.20933 1.17431 0.81367 0.75436 0.44345 0.90994 0.93519 0.77707 -0.16980 -0.11019 0.20416 1.17431 0.81368 0.75163 0.45438 0.90848 0.93356 0.78415 -0.11161 -0.15709 0.23041 1.17430 0.81369 0.74992 0.46436 0.93154 0.90873 0.78951 -0.20560 -0.05240 0.23174 1.17452 0.81359 0.79076 0.31347 0.90467 0.91807 0.69299 0.23590 0.30169 0.16272 1.17426 0.81379 0.75145 0.42534 0.92891 0.91290 0.79801 -0.19271 -0.06136 0.22470 1.17436 0.81396 0.75422 0.57594 0.93308 0.95794 0.73600 0.13768 0.14736 0.21056 1.17433 0.81393 0.75232 0.56779 0.96117 0.92310 0.75179 0.17719 0.01950 0.21516 1.17435 0.81395 0.75335 0.57806 0.96175 0.92625 0.73947 0.17190 0.10824 0.21278 1.17438 0.81398 0.75534 0.53724 0.95053 0.91845 0.75241 0.22347 0.02049 0.24231 1.17437 0.81412 0.75517 0.51146 0.92108 0.94286 0.75981 -0.00472 0.11347 0.23886 1.17444 0.81385 0.78731 0.26468 0.81878 0.87535 0.83108 0.12608 0.13357 0.06230 1.17440 0.81406 0.75758 0.52439 0.92236 0.94576 0.74346 -0.02723 0.16672 0.23674 1.17438 0.81411 0.75553 0.52341 0.93808 0.92315 0.75886 0.06965 0.03471 0.23644 1.17423 0.81446 0.73038 0.69812 0.87613 0.83940 0.97517 0.15276 0.13012 0.22692 0.51408 0.20480 0.51115 0.20223 0.51516 0.20583 0.51640 0.22838 0.51755 0.24168 0.51763 0.24635 0.51812 0.24450 0.49777 0.18234 0.51226 0.25667 0.51235 0.25784 0.50013 0.22476 -3.5429 1.0988 2.9003 4.7086 -94.0091 -93.9134 -106.7812 12.0334 -10.9250 3.5806 4.2255 4.3212 -8.5467 12.0334 -10.9250 3.5806 -51.7605 -16.9867 -0.0715 -16.6983 38.0882 21.6175 -4.2967 -11.7393 -1.8905 -11.0404 -3093.9650 -1981.0235 -251.9239 134.1421 -6.9288 114.0004 26.4694 75.4135 53.4503 -897.0199 -606.5663 -444.1822 56.6221 -1.0678 -11.1105 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,11,12,10,13,5,7,6,9,4,8,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s2s3s9;s11;s12s16;s3;s10;s11;s12;s13;s14;s16;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621423 0.000000 7.177393 2.326561 0.000000 3.616008 3.107015 3.669667 0.000000 3.613352 3.334354 4.473516 1.500750 0.000000 2.476772 4.495616 4.807408 1.431787 2.367500 0.000000 2.481245 4.750662 5.780477 2.375755 1.431414 2.382551 0.000000 1.262656 5.369826 6.005764 2.398430 2.389527 1.504438 1.495426 0.000000 4.879111 2.455208 2.439441 1.418448 2.684786 2.450274 3.775795 3.730264 0.000000 3.111168 5.229041 5.083689 2.490881 3.715955 1.400079 3.750731 2.603086 2.877574 0.000000 4.877601 3.018939 4.578385 2.663813 1.408564 3.755514 2.449743 3.716336 3.435603 5.065003 0.000000 3.143820 5.669577 6.904923 3.720612 2.482563 3.758522 1.403001 2.608327 5.081418 5.092523 2.868918 0.000000 5.205900 3.610282 2.916060 2.441929 3.910377 2.775300 4.745447 4.267327 1.430224 2.444210 4.828172 6.129158 0.000000 4.509328 4.854766 4.282157 2.851912 4.321168 2.415853 4.753169 3.854695 2.488623 1.416440 5.500726 6.149677 1.410218 0.000000 6.194225 1.271629 1.388791 2.581350 3.295592 3.868422 4.649056 4.975273 1.511109 4.386819 3.431085 5.768478 2.527505 3.845523 0.000000 5.230366 4.309711 5.928683 3.895036 2.433097 4.737371 2.787611 4.268525 4.825162 6.120242 1.421200 2.452018 6.190538 6.742386 4.831127 0.000000 4.539776 5.479378 6.959424 4.313492 2.839192 4.751450 2.420848 3.856071 5.505891 6.143637 2.477226 1.417261 6.745369 7.024955 5.835240 1.415311 0.000000 8.542122 2.848910 1.467594 4.988450 5.566364 6.214730 6.941989 7.338670 3.830472 6.545799 5.352841 7.939509 4.331842 5.714328 2.501571 6.589194 7.776324 0.000000 2.906961 6.306282 6.148608 3.473050 4.525725 2.165156 4.254772 2.868598 3.971934 1.094807 5.919776 5.475984 3.449500 2.201425 5.481476 6.846280 6.673603 7.614015 0.000000 5.784059 2.158710 3.911577 2.984717 2.177953 4.299440 3.446933 4.565875 3.297481 5.474023 1.092126 3.960147 4.724120 5.640670 2.826730 2.190939 3.464839 4.481637 6.433571 0.000000 2.958834 6.721481 7.878762 4.540354 3.468720 4.276361 2.169068 2.885902 5.944326 5.487900 3.963668 1.095042 6.862513 6.689334 6.759346 3.455543 2.199820 8.966258 5.665798 5.054726 0.000000 6.293902 3.804742 2.664437 3.431914 4.838393 3.871187 5.783930 5.362594 2.180640 3.431277 5.591856 7.150146 1.096342 2.164124 2.702761 6.995311 7.673573 3.914335 4.352035 5.306264 7.922268 0.000000 5.256377 5.748350 4.938710 3.946207 5.413915 3.416344 5.788790 4.774735 3.471856 2.186160 6.590889 7.174122 2.172853 1.094742 4.700338 7.836603 8.096555 6.305169 2.551768 6.696269 7.649552 2.483533 0.000000 6.319482 4.615800 6.339941 4.817230 3.422737 5.771739 3.883415 5.362997 5.580481 7.137324 2.174353 3.440941 6.989762 7.665482 5.323817 1.095877 2.173735 6.776560 7.903267 2.510312 4.360009 7.704359 8.757820 0.000000 5.290700 6.442609 7.974419 5.407186 3.934299 5.788706 3.419542 4.776628 6.596697 7.168908 3.463035 2.183988 7.840382 8.097210 6.871408 2.178866 1.095269 8.716384 7.634157 4.361040 2.543786 8.766979 9.161740 2.498416 0.000000 7.057673 3.223664 1.020988 3.787198 4.777686 4.698570 5.950919 5.970347 2.552541 4.764692 5.107859 7.146625 2.631793 3.865987 2.080503 6.456616 7.357102 2.155741 5.768170 4.600501 8.048860 2.309546 4.405818 6.966728 8.391755 0.000000 8.906544 3.553953 2.134913 5.474658 5.916546 6.689774 7.249123 7.717678 4.450711 7.081471 5.615648 8.159282 5.011921 6.332010 3.205900 6.741846 7.925465 1.105683 8.127221 4.776402 9.177688 4.674076 6.938453 6.860656 8.812006 2.554912 0.000000 9.285546 3.652082 2.131875 5.744421 6.478210 6.879310 7.839439 8.112084 4.457129 7.025572 6.353053 8.903058 4.660823 6.019183 3.251567 7.624183 8.799295 1.105411 8.066218 5.483832 9.914743 3.998845 6.445361 7.823747 9.758252 2.561207 1.799765 0.000000 8.661932 2.360663 2.083533 5.065466 5.432712 6.399456 6.856457 7.419059 4.037783 6.887477 4.999909 7.750752 4.763329 6.166551 2.544708 6.161702 7.439931 1.101617 7.978968 4.009647 8.815995 4.454277 6.844483 6.226445 8.332439 3.006499 1.794062 1.797607 0.000000 0.6120675 0.3556016 0.2314069 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7727 LenP2D= 25859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.20D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.110966363146 -782.190252443992 -0.079286080845 -782.263176177088 -0.072923733097 -781.848316391255 0.414859785833 -782.367080631150 -0.518764239895 -782.394743029867 -0.027662398717 -782.398107840216 -0.003364810349 -782.398308407717 -0.000200567501 -782.398326821955 -0.000018414238 -782.398329536427 -0.000002714472 -782.398331453312 -0.000001916885 -782.398331639166 -0.000000185854 -782.398331635437 0.000000003729 -782.398331807691 -0.000000172254 -782.398331816827 -0.000000009137 -782.398331817197 -0.000000000370 -782.398331817231 -0.000000000034 -782.398331817219 0.000000000012 -782.398331817 18 7.794429724223e+02 -4.241554119277e+03 1.470671517475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39388086e+00 4.32290625e-01 1.14108205e+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 8 8 7 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 0.067791802 -0.055245355 0.009241152 0.003050875 0.041911473 -0.055840778 -0.008536854 0.012792809 -0.005314329 0.018060864 -0.005192494 -0.000804132 0.004710168 -0.016235315 0.002675768 0.001797439 0.015237551 -0.001884702 -0.014440072 -0.006625370 -0.000200180 -0.062793048 0.052012938 -0.008209078 -0.011454370 0.001235657 -0.000294048 -0.001563714 -0.014621327 0.001748674 -0.008879981 0.015942033 -0.001802148 0.013332815 0.005271168 0.000241266 -0.010677046 0.007285179 0.001598569 0.003755584 -0.016196978 0.000472196 -0.008684438 -0.034569518 0.051997177 -0.011054092 0.009592084 -0.001544799 0.016605313 -0.000145340 0.001217819 -0.000548680 0.001056805 -0.002482388 0.001967985 -0.001467964 0.000246217 0.001444553 -0.000063183 -0.000292959 0.002751239 -0.001878193 0.000284900 -0.002662456 -0.000245622 0.000019002 -0.002490126 -0.002992005 -0.000057241 0.000233035 0.003246139 -0.000497505 0.002766470 0.003230806 -0.000332710 0.004146945 -0.007429489 0.003324292 0.000190975 0.000922188 0.002244147 -0.002096065 -0.000518427 0.001168638 0.003274879 -0.006310251 0.003077180 0.067791802 0.017544007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.411909249670 -782.412328124575 -0.000418874905 -782.412320414420 0.000007710156 -782.412331067211 -0.000010652791 -782.412366593271 -0.000035526060 -782.412363966231 0.000002627040 -782.412367376098 -0.000003409866 -782.412367314402 0.000000061696 -782.412367427767 -0.000000113365 -782.412367430131 -0.000000002364 -782.412367430218 -0.000000000087 -782.412367430245 -0.000000000027 -782.412367430253 -0.000000000008 -782.412367430252 0.000000000000 -782.412367430 14 7.785861458803e+02 -4.209562440324e+03 1.455229837783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 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 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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 1.13255 0.85912 0.97979 0.86154 1.18871 1.21808 0.95176 0.29999 0.31945 0.34566 1.13251 0.85920 0.96877 0.87728 1.21349 1.09277 1.07388 0.44071 0.29563 0.33569 1.15917 0.83121 0.82545 0.70299 1.02672 1.02611 1.05275 0.22120 0.25157 0.28307 1.17437 0.81364 0.75125 0.51873 0.92399 0.91110 0.75472 -0.12130 -0.08060 0.20424 1.17436 0.81372 0.75265 0.46939 0.89862 0.92770 0.77238 -0.18306 -0.10586 0.21037 1.17433 0.81372 0.75043 0.47470 0.90479 0.92796 0.78307 -0.09703 -0.17320 0.23531 1.17432 0.81373 0.74896 0.47793 0.92907 0.90182 0.78928 -0.20939 -0.06185 0.23738 1.17459 0.81362 0.78855 0.35287 0.89445 0.90675 0.67918 0.24695 0.28443 0.17987 1.17433 0.81383 0.74909 0.48162 0.91394 0.90030 0.79365 -0.19305 -0.07386 0.23319 1.17439 0.81398 0.75543 0.58068 0.93121 0.95059 0.72803 0.13448 0.15023 0.20991 1.17438 0.81395 0.75467 0.57794 0.96493 0.91262 0.73623 0.17287 0.03533 0.21671 1.17439 0.81397 0.75397 0.58420 0.95277 0.92320 0.73350 0.16503 0.11204 0.21443 1.17441 0.81399 0.75379 0.55811 0.94332 0.91232 0.74783 0.21216 0.02320 0.25081 1.17440 0.81413 0.75460 0.52887 0.91815 0.93453 0.75589 0.00270 0.11138 0.24324 1.17452 0.81391 0.78574 0.28048 0.82546 0.86946 0.79300 0.10423 0.11476 0.09170 1.17444 0.81408 0.75802 0.53636 0.91370 0.94230 0.73590 -0.03608 0.16230 0.24218 1.17442 0.81414 0.75572 0.53560 0.93166 0.91819 0.75200 0.07848 0.02501 0.24205 1.17423 0.81445 0.73179 0.69806 0.86683 0.85492 0.97207 0.14281 0.13925 0.21706 0.51161 0.20289 0.50701 0.18031 0.51247 0.20750 0.51516 0.23486 0.51482 0.24520 0.51524 0.25250 0.51512 0.24936 0.49478 0.18245 0.51063 0.25881 0.51085 0.25995 0.50266 0.21979 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 O O N 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 -0.156639 -0.289936 -0.380246 0.149857 0.269736 0.205917 0.198749 -0.321279 0.206965 -0.428924 -0.359642 -0.427503 -0.389947 -0.237895 0.146728 -0.243214 -0.227259 -0.611484 0.285494 0.312678 0.280031 0.249982 0.239980 0.232260 0.235518 0.322772 0.230558 0.229194 0.277547 0.00000 -1.67047387e+00 2.66628358e-01 1.02421003e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2459 0.6777 2.6033 5.0264 -89.7528 -96.6303 -106.5698 14.4473 -10.4230 2.3006 7.8981 1.0207 -8.9188 14.4473 -10.4230 2.3006 -80.1908 -27.5652 -7.6607 -15.7462 39.5045 21.8335 -10.0500 -14.0700 -1.2704 -10.4030 -3271.9344 -1977.7664 -226.6885 126.7854 37.1383 132.5875 41.3470 149.9806 74.1103 -952.4694 -648.9762 -434.6604 47.1420 15.8990 -19.0742 0 -782.4123674 4.169E-9 8.133E-5 5.8720484,0.7588678,-6.6309162,10.7412497,-7.7492375,1.7104107 C01 [X(C15H11N1O2)] -1.6704739 0.2666284 1.02421 @ 0.000175291 -0.000142556 0.000009549 0.000124392 0.000214415 -0.000211261 -0.000118180 0.000068414 -0.000021225 0.000187248 -0.000093984 0.000048093 0.000109599 -0.000196095 -0.000022677 -0.000186751 0.000208176 -0.000047067 -0.000163577 0.000141737 -0.000031202 -0.000097982 0.000079991 0.000029208 -0.000010225 -0.000180351 0.000105148 0.000042644 -0.000072745 0.000012295 -0.000096679 0.000009684 0.000004760 0.000021144 0.000007448 -0.000009819 -0.000030456 0.000029770 -0.000046048 0.000032497 -0.000035447 0.000023938 -0.000041359 -0.000024517 0.000177905 -0.000089079 0.000036864 -0.000003086 0.000051050 -0.000021669 0.000008646 -0.000059618 0.000040189 -0.000011702 -0.000007376 -0.000003350 -0.000005418 0.000000777 0.000044366 -0.000019903 0.000023343 0.000026504 -0.000000347 -0.000021837 0.000072625 0.000007512 0.000011216 -0.000010678 -0.000008508 -0.000028777 0.000002950 -0.000006887 0.000016069 -0.000013390 -0.000006565 0.000097039 -0.000110265 0.000000198 0.000014132 -0.000024425 0.000016452 0.000021574 -0.000018975 0.000023799 0.000023883 -0.000034688 -0.000015787 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,11,12,10,13,5,7,6,9,4,8,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s2s3s9;s11;s12s16;s3;s10;s11;s12;s13;s14;s16;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000272048 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,11,12,10,13,5,7,6,9,4,8,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s2s3s9;s11;s12s16;s3;s10;s11;s12;s13;s14;s16;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10470.inp" -scrdir="/scratch/" chk=000272048-Freq.chk nprocshared=4 mem=3GB #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 000272048 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000306 0.000090 0.058175 0.017035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.843003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.3340660691 202 476 202 62 62 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 29 29 29 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,11,12,10,13,5,7,6,9,4,8,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s2s3s9;s11;s12s16;s3;s10;s11;s12;s13;s14;s16;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621423 0.000000 7.177393 2.326562 0.000000 3.616008 3.107015 3.669667 0.000000 3.613351 3.334353 4.473517 1.500750 0.000000 2.476772 4.495616 4.807408 1.431786 2.367499 0.000000 2.481245 4.750662 5.780477 2.375756 1.431414 2.382551 0.000000 1.262656 5.369825 6.005764 2.398430 2.389527 1.504438 1.495426 0.000000 4.879111 2.455208 2.439441 1.418448 2.684785 2.450274 3.775795 3.730264 0.000000 3.111168 5.229041 5.083689 2.490880 3.715954 1.400080 3.750732 2.603085 2.877574 0.000000 4.877601 3.018939 4.578386 2.663813 1.408564 3.755513 2.449743 3.716336 3.435603 5.065003 0.000000 3.143819 5.669577 6.904923 3.720613 2.482564 3.758521 1.403000 2.608328 5.081418 5.092523 2.868918 0.000000 5.205900 3.610282 2.916060 2.441929 3.910377 2.775301 4.745448 4.267327 1.430224 2.444210 4.828172 6.129158 0.000000 4.509328 4.854766 4.282157 2.851911 4.321167 2.415853 4.753169 3.854694 2.488623 1.416439 5.500726 6.149677 1.410218 0.000000 6.194225 1.271630 1.388790 2.581350 3.295592 3.868422 4.649057 4.975273 1.511109 4.386819 3.431086 5.768479 2.527505 3.845523 0.000000 5.230366 4.309711 5.928684 3.895037 2.433098 4.737371 2.787611 4.268526 4.825163 6.120242 1.421200 2.452019 6.190539 6.742386 4.831128 0.000000 4.539776 5.479378 6.959424 4.313493 2.839193 4.751450 2.420848 3.856072 5.505891 6.143637 2.477226 1.417261 6.745369 7.024955 5.835240 1.415311 0.000000 8.542123 2.848911 1.467594 4.988451 5.566365 6.214730 6.941990 7.338670 3.830472 6.545799 5.352841 7.939510 4.331843 5.714329 2.501571 6.589195 7.776325 0.000000 2.906962 6.306282 6.148608 3.473050 4.525724 2.165157 4.254773 2.868598 3.971934 1.094807 5.919776 5.475984 3.449499 2.201425 5.481476 6.846280 6.673604 7.614016 0.000000 5.784059 2.158710 3.911577 2.984717 2.177953 4.299440 3.446933 4.565875 3.297480 5.474023 1.092126 3.960148 4.724120 5.640670 2.826731 2.190940 3.464840 4.481637 6.433571 0.000000 2.958834 6.721481 7.878763 4.540355 3.468721 4.276360 2.169068 2.885902 5.944327 5.487900 3.963669 1.095042 6.862514 6.689334 6.759347 3.455544 2.199821 8.966259 5.665798 5.054727 0.000000 6.293902 3.804742 2.664436 3.431913 4.838392 3.871187 5.783930 5.362593 2.180640 3.431277 5.591856 7.150146 1.096341 2.164124 2.702760 6.995311 7.673573 3.914336 4.352035 5.306263 7.922268 0.000000 5.256377 5.748350 4.938709 3.946206 5.413915 3.416344 5.788790 4.774735 3.471856 2.186160 6.590888 7.174122 2.172853 1.094742 4.700338 7.836603 8.096555 6.305169 2.551768 6.696269 7.649552 2.483533 0.000000 6.319482 4.615800 6.339941 4.817230 3.422738 5.771738 3.883414 5.362997 5.580481 7.137324 2.174353 3.440942 6.989762 7.665482 5.323817 1.095876 2.173735 6.776560 7.903267 2.510312 4.360009 7.704358 8.757820 0.000000 5.290700 6.442609 7.974419 5.407187 3.934299 5.788705 3.419541 4.776629 6.596697 7.168908 3.463035 2.183988 7.840382 8.097210 6.871408 2.178865 1.095269 8.716384 7.634158 4.361041 2.543787 8.766979 9.161740 2.498417 0.000000 7.057673 3.223664 1.020988 3.787197 4.777686 4.698570 5.950919 5.970347 2.552540 4.764691 5.107859 7.146625 2.631793 3.865986 2.080502 6.456616 7.357102 2.155742 5.768169 4.600500 8.048860 2.309546 4.405818 6.966728 8.391754 0.000000 8.906544 3.553953 2.134913 5.474657 5.916546 6.689773 7.249123 7.717677 4.450711 7.081470 5.615648 8.159282 5.011921 6.332010 3.205900 6.741846 7.925465 1.105683 8.127221 4.776401 9.177689 4.674076 6.938452 6.860656 8.812006 2.554912 0.000000 9.285545 3.652082 2.131875 5.744421 6.478210 6.879310 7.839440 8.112083 4.457129 7.025572 6.353053 8.903059 4.660823 6.019183 3.251567 7.624184 8.799295 1.105410 8.066218 5.483832 9.914743 3.998845 6.445361 7.823747 9.758252 2.561207 1.799765 0.000000 8.661931 2.360663 2.083533 5.065466 5.432711 6.399456 6.856457 7.419058 4.037782 6.887476 4.999909 7.750752 4.763329 6.166550 2.544708 6.161702 7.439931 1.101616 7.978968 4.009647 8.815995 4.454277 6.844483 6.226444 8.332439 3.006499 1.794062 1.797606 0.000000 C15H11NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,11,12,10,13,5,7,6,9,4,8,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s9;s10s13;s2s3s9;s11;s12s16;s3;s10;s11;s12;s13;s14;s16;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6120675 0.3556016 0.2314069 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= 8515 NPrTT= 44367 LenC2= 7727 LenP2D= 25859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.20D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.129152842130 -782.192440325333 -0.063287483203 -782.258488493139 -0.066048167806 -781.862607977450 0.395880515689 -782.388712802504 -0.526104825054 -782.406846791839 -0.018133989335 -782.411721889897 -0.004875098057 -782.412203530272 -0.000481640375 -782.412233770922 -0.000030240650 -782.412240834281 -0.000007063359 -782.412351455251 -0.000110620970 -782.412351438574 0.000000016678 -782.412351743393 -0.000000304819 -782.412351876122 -0.000000132730 -782.412351927588 -0.000000051466 -782.412351930178 -0.000000002590 -782.412351930326 -0.000000000148 -782.412351930341 -0.000000000015 -782.412351930335 0.000000000006 -782.412351930 19 7.785862569680e+02 -4.209562593900e+03 1.455229918933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388087. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 6.87D+02 1.52D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 1.95D+02 1.90D+00. 87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 9.66D-01 8.68D-02. 87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 4.26D-04 2.13D-03. 72 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 9.49D-08 2.25D-05. 14 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 1.45D-11 4.66D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 3.63D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.104 18.431 226.585 -1.056 2.808 78.702 484.180 25.137 508.847 -7.781 26.106 135.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826S 2018-03-15T03:20:34.000+01:00 -18.76335 -18.74246 -14.04128 -10.01438 -9.99219 -9.94321 -9.94196 -9.93664 -9.93394 -9.93075 -9.92853 -9.92784 -9.92517 -9.92020 -9.91943 -9.91803 -9.91800 -9.91105 -0.95561 -0.95357 -0.85403 -0.82234 -0.78652 -0.74020 -0.71669 -0.69029 -0.66876 -0.65452 -0.61428 -0.58816 -0.56009 -0.54576 -0.53341 -0.51749 -0.47526 -0.46856 -0.45300 -0.43850 -0.42327 -0.41413 -0.40713 -0.39886 -0.39527 -0.38991 -0.38919 -0.37188 -0.36924 -0.35316 -0.35082 -0.33734 -0.33522 -0.32896 -0.32677 -0.31978 -0.30597 -0.27265 -0.24930 -0.23774 -0.22795 -0.21661 -0.21314 -0.20877 -0.12342 -0.08710 -0.05105 -0.02395 -0.01551 0.01346 0.04972 0.08514 0.09334 0.10082 0.10621 0.11501 0.11951 0.12158 0.12434 0.12970 0.13631 0.14251 0.15523 0.16567 0.17668 0.18101 0.18379 0.18435 0.20624 0.20721 0.21943 0.22973 0.24241 0.24453 0.24975 0.25494 0.25803 0.26415 0.26962 0.27701 0.27846 0.28415 0.29755 0.30281 0.31301 0.32318 0.33565 0.33946 0.34515 0.34904 0.35640 0.36254 0.36538 0.36772 0.36901 0.37717 0.38547 0.38795 0.40173 0.40593 0.42306 0.42468 0.42834 0.43400 0.44303 0.45785 0.46721 0.46888 0.47944 0.49561 0.50906 0.51978 0.53198 0.53505 0.54649 0.55093 0.56364 0.58598 0.59536 0.60097 0.61679 0.62346 0.63764 0.65895 0.66918 0.69609 0.72321 0.74562 0.77934 0.78685 0.80855 0.81634 0.82400 0.84360 0.86175 0.86796 0.89062 0.90551 0.92838 0.93784 0.93941 0.95601 0.97974 0.98403 1.01645 1.02476 1.05342 1.05696 1.06780 1.08211 1.12253 1.13217 1.14961 1.15367 1.17643 1.20507 1.21129 1.22601 1.24233 1.26839 1.32587 1.38076 1.44515 1.46803 1.69743 1.72712 22.23966 22.44279 22.51080 22.52848 22.53176 22.57566 22.59517 22.59797 22.61689 22.67843 22.69728 22.70620 22.73181 22.78934 22.79317 31.45167 41.54832 41.56346 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 O O N 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 -0.156666 -0.290011 -0.380298 0.149835 0.269918 0.205619 0.198721 -0.321133 0.206947 -0.428808 -0.359636 -0.427485 -0.389941 -0.237885 0.146848 -0.243215 -0.227292 -0.611474 0.285488 0.312617 0.280025 0.249990 0.239990 0.232261 0.235543 0.322769 0.230550 0.229199 0.277524 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 O O N C C C C C C C C C C C C C C C -0.156666 -0.290011 -0.057528 0.149835 0.269918 0.205619 0.198721 -0.321133 0.206947 -0.143321 -0.047019 -0.147461 -0.139951 0.002105 0.146848 -0.010954 0.008251 0.125799 0.00000 1.76677026e+00 -1.24132091e-01 8.79689551e-01 2.40104382e+02 1.84307027e+01 2.26584648e+02 -1.05564900e+00 2.80761219e+00 7.87015790e+01 -7.2791 -3.0058 -0.0008 -0.0003 0.0003 8.5608 45.7304 51.0540 101.6919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7162 51.0456 101.6870 109.2663 121.8543 139.2370 153.3556 192.2131 243.5799 255.9614 275.6881 295.2210 331.0604 372.8311 412.6526 436.8802 443.4067 502.4412 542.8129 562.8559 580.3363 590.4999 626.7307 662.3142 679.5892 722.8665 739.3065 757.2694 766.0497 790.7061 802.4973 836.0965 860.0137 914.1947 923.8063 947.7766 978.6099 992.2705 994.2322 1003.1866 1023.1938 1035.0638 1078.9172 1086.8948 1121.0433 1135.8391 1159.4960 1171.5478 1172.9955 1196.7678 1210.5049 1248.4539 1269.4986 1297.5014 1367.2207 1392.6566 1417.0365 1428.6912 1449.3578 1453.7315 1458.6948 1473.6214 1487.1333 1512.9415 1576.1236 1593.7272 1600.7482 1605.7874 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