Gaussian 09 GINC-KIMIK2067 CBGUSER 000270914 EM64L-G09RevD.01 16-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 254.17939999999987 0 1 AuxInfo=1/0/N:18,16,17,12,13,14,15,19,20,6,7,9,11,8,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s3;s8;s2s4;s10;s9;s9;s11;s11;s12;s13;s16s17;s5s14;s5s15;s6;s6;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29070.inp" -scrdir="/scratch/" chk=000270914.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 000270914 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 8 10 6 8 25 7 10 26 19 20 7 21 22 23 24 9 12 13 11 14 15 16 27 17 28 19 29 20 30 18 31 18 32 33 34 35 1.2248 1.2201 1.4813 1.3936 1.0147 1.4793 1.4015 1.0287 1.3583 1.3579 1.5452 1.1119 1.1183 1.1121 1.1192 1.4973 1.4014 1.4011 1.5039 1.3993 1.399 1.3977 1.0913 1.3975 1.0899 1.4049 1.0901 1.4054 1.0955 1.3988 1.0897 1.3993 1.0894 1.0901 1.0964 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 10 19 3 3 3 7 7 21 4 4 4 6 6 23 1 1 3 8 8 12 2 2 4 10 10 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 5 5 14 5 5 15 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 8 25 25 10 26 26 20 7 21 22 21 22 22 6 23 24 23 24 24 3 9 9 12 13 13 4 11 11 14 15 15 16 27 27 17 28 28 19 29 29 20 30 30 18 31 31 18 32 32 17 33 33 14 34 34 15 35 35 121.9436 116.8548 121.0564 119.2135 114.6015 119.2032 118.104 112.8497 108.5656 109.1431 109.8753 109.6053 106.6026 111.789 108.3574 109.0468 111.1964 109.3391 106.9725 121.4012 123.6618 114.9334 118.6271 120.8923 120.4519 121.6153 123.4911 114.771 119.0347 121.1304 119.8137 119.6321 119.9876 120.3774 119.6087 120.3692 120.0159 118.2722 120.6007 121.1226 118.1754 121.4738 120.3506 120.0586 119.8735 120.0667 120.0878 119.913 119.9985 120.1542 119.9306 119.9144 122.7676 116.0618 121.1704 122.8647 116.1064 121.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 8 25 25 25 6 6 25 25 10 10 10 26 26 26 7 7 26 26 20 20 19 19 3 3 3 21 21 21 22 22 22 1 1 3 3 8 8 13 13 8 8 12 12 2 2 4 4 10 10 15 15 10 10 14 14 9 9 27 27 9 9 28 28 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 19 19 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 7 21 22 7 21 22 1 9 1 9 6 23 24 6 23 24 2 11 2 11 14 34 15 35 4 23 24 4 23 24 4 23 24 12 13 12 13 16 27 16 27 17 28 17 28 14 15 14 15 19 29 19 29 20 30 20 30 18 31 18 31 18 32 18 32 5 34 5 34 5 35 5 35 17 33 17 33 16 33 16 33 77.3244 -160.6225 -44.7958 -98.3374 23.7158 139.5424 -3.3338 177.3354 172.1479 -7.1829 -91.5244 145.5935 29.4934 59.0338 -63.8484 -179.9485 -16.4561 167.4349 -165.6591 18.2319 -0.1262 179.7084 0.37 -179.6833 -82.0169 39.2356 157.1351 156.6698 -82.0778 35.8218 39.8432 161.0957 -81.0048 -52.838 125.2222 126.4757 -55.4641 179.0384 -0.3468 0.9694 -178.4158 -178.7356 0.3634 -0.7108 178.3883 -44.388 133.935 131.6388 -50.0383 178.854 -0.3904 0.5085 -178.7359 -178.5946 1.2342 -0.2846 179.5442 -0.5455 179.8642 178.8372 -0.7531 0.0285 179.7508 -179.0738 0.6485 -0.309 179.8647 178.9312 -0.8951 -0.1665 179.8895 -179.9973 0.0586 -0.1307 -179.8069 179.4588 -0.2174 0.3911 -179.9327 -179.3309 0.3453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9662 LenP2D= 30918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00329 0.00427 0.00721 0.00829 0.01071 0.01450 0.01652 0.01697 0.01934 0.02037 0.02048 0.02065 0.02075 0.02086 0.02092 0.02099 0.02100 0.02103 0.02109 0.02110 0.02112 0.02131 0.02169 0.02200 0.02911 0.04109 0.04289 0.05125 0.05235 0.05372 0.06286 0.08975 0.09773 0.12794 0.13194 0.14160 0.15721 0.15926 0.15982 0.15997 0.16000 0.16000 0.16001 0.16004 0.16077 0.16244 0.21018 0.21993 0.22001 0.22021 0.22577 0.22746 0.23112 0.23425 0.23778 0.24130 0.24847 0.24976 0.25141 0.25650 0.28849 0.30532 0.31591 0.31960 0.32286 0.32429 0.33214 0.33537 0.34052 0.34087 0.34127 0.34655 0.34767 0.34810 0.34817 0.34865 0.34915 0.35414 0.38759 0.41201 0.41591 0.41716 0.42432 0.43515 0.44449 0.44878 0.45178 0.45320 0.45654 0.45772 0.45903 0.48562 0.50857 0.52464 0.53038 0.67220 0.76278 0.93437 RFO step: Lambda=-9.40285577D-08. 1 2 0.00155541 0.00000064 0.00000048 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.42320 2.41219 2.79853 2.61035 1.92868 2.77505 2.59726 1.95349 2.58625 2.58297 2.91521 2.08626 2.08993 2.09552 2.09236 2.83805 2.68065 2.68448 2.86174 2.67653 2.68230 2.66402 2.06852 2.66756 2.07305 2.66623 2.06763 2.67121 2.07014 2.67413 2.06947 2.67297 2.06971 2.07011 2.07061 2.07121 2.14924 2.06221 2.07151 2.11039 2.02197 2.15033 2.03659 2.01199 1.87187 1.88573 1.89980 1.90535 1.88529 1.92768 1.93388 1.90361 1.92934 1.91082 1.85697 2.11772 2.11978 2.04563 2.05253 2.14751 2.08300 2.13023 2.11795 2.03501 2.05049 2.17530 2.05739 2.10055 2.06556 2.11707 2.09823 2.10941 2.07461 2.08189 2.07321 2.12808 2.07255 2.13985 2.07078 2.09600 2.09209 2.09509 2.09623 2.09181 2.09507 2.09213 2.09663 2.09437 2.15552 2.01920 2.10847 2.16243 2.01887 2.10188 1.40472 -2.75990 -0.73147 -1.71352 0.40505 2.43347 -0.14568 3.00701 2.97244 -0.15805 -2.93050 1.20874 -0.82976 0.24382 -1.90013 2.34455 0.01597 -3.12816 3.12237 -0.02176 0.00058 -3.14067 -0.00080 -3.14152 -1.25140 0.89520 2.93537 2.92840 -1.20819 0.83198 0.87426 3.02086 -1.22215 -0.36546 2.75770 2.76502 -0.39501 -3.13805 0.00811 0.02127 -3.11576 -3.14104 -0.04637 -0.01818 3.07649 0.03542 -3.10051 -3.10365 0.04360 -3.13897 0.00114 -0.00265 3.13746 3.13835 0.00022 0.00244 -3.13569 -0.00806 3.13499 3.12883 -0.01131 0.00192 3.13126 -3.09368 0.03566 0.00117 -3.14078 -3.13889 0.00234 -0.00074 3.13995 3.13753 -0.00496 -0.00840 -3.13943 3.13174 0.00070 0.01145 -3.14068 -3.11787 0.01319 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00005 0.00000 -0.00005 0.00000 -0.00009 0.00003 0.00001 0.00003 0.00003 -0.00001 -0.00008 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00006 0.00003 -0.00009 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00016 0.00008 0.00007 0.00007 0.00009 -0.00013 0.00000 -0.00013 0.00012 -0.00013 0.00011 0.00003 0.00001 -0.00004 -0.00013 0.00014 -0.00002 0.00008 -0.00002 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00006 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00031 0.00032 0.00021 0.00035 0.00036 0.00017 0.00056 0.00014 0.00053 -0.00053 -0.00038 -0.00037 -0.00124 -0.00109 -0.00107 -0.00030 -0.00023 0.00046 0.00053 0.00003 -0.00005 0.00005 -0.00002 0.00033 0.00013 0.00013 0.00019 -0.00002 -0.00001 0.00010 -0.00011 -0.00011 0.00018 0.00032 -0.00021 -0.00007 0.00008 0.00006 -0.00006 -0.00007 -0.00006 0.00003 0.00008 0.00017 0.00004 -0.00004 -0.00002 -0.00010 -0.00003 -0.00008 0.00004 0.00000 0.00011 0.00007 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00014 -0.00005 -0.00008 0.00000 -0.00003 0.00005 -0.00008 0.00000 -0.00004 0.00004 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00003 -0.00005 0.00012 0.00000 -0.00004 -0.00008 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00000 0.00004 -0.00003 0.00002 -0.00006 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00009 0.00000 0.00010 -0.00003 -0.00005 0.00001 -0.00009 -0.00004 0.00005 -0.00008 0.00019 -0.00002 -0.00007 0.00011 -0.00010 -0.00008 0.00013 0.00002 -0.00004 -0.00006 0.00010 -0.00004 0.00007 -0.00003 0.00011 0.00002 -0.00013 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00012 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0.00017 0.00005 -0.00019 0.00001 -0.00022 0.00007 -0.00008 0.00003 0.00021 0.00000 -0.00011 -0.00002 0.00004 -0.00010 0.00021 0.00000 -0.00007 -0.00009 0.00016 -0.00003 0.00004 -0.00002 0.00013 0.00006 -0.00019 0.00002 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00026 0.00020 0.00019 -0.00025 -0.00031 -0.00032 -0.00004 0.00033 0.00047 0.00084 -0.00045 -0.00023 -0.00024 -0.00173 -0.00151 -0.00152 -0.00045 -0.00030 0.00093 0.00109 0.00010 -0.00015 0.00001 -0.00031 0.00036 0.00018 0.00025 0.00040 0.00022 0.00029 0.00026 0.00009 0.00015 -0.00011 -0.00017 -0.00048 -0.00054 -0.00001 -0.00003 0.00005 0.00003 0.00005 0.00008 -0.00001 0.00002 0.00170 0.00189 0.00154 0.00174 0.00011 0.00002 -0.00007 -0.00016 -0.00002 0.00008 0.00017 0.00027 -0.00006 -0.00009 -0.00004 -0.00007 -0.00002 -0.00004 -0.00005 -0.00007 -0.00007 0.00020 0.00002 0.00029 -0.00015 0.00018 -0.00024 0.00009 0.00003 0.00008 0.00006 0.00011 0.00001 -0.00005 0.00002 -0.00003 2.42324 2.41216 2.79864 2.61037 1.92864 2.77499 2.59721 1.95343 2.58627 2.58296 2.91519 2.08626 2.08993 2.09553 2.09237 2.83806 2.68063 2.68450 2.86168 2.67652 2.68228 2.66400 2.06851 2.66757 2.07304 2.66623 2.06762 2.67122 2.07017 2.67414 2.06947 2.67292 2.06971 2.07011 2.07061 2.07121 2.14918 2.06220 2.07158 2.11056 2.02203 2.15015 2.03660 2.01177 1.87195 1.88565 1.89982 1.90557 1.88529 1.92757 1.93386 1.90365 1.92923 1.91102 1.85698 2.11765 2.11969 2.04579 2.05250 2.14755 2.08298 2.13036 2.11800 2.03483 2.05051 2.17524 2.05742 2.10056 2.06554 2.11708 2.09824 2.10944 2.07458 2.08187 2.07324 2.12807 2.07254 2.13981 2.07083 2.09601 2.09212 2.09505 2.09622 2.09181 2.09509 2.09215 2.09661 2.09438 2.15551 2.01920 2.10848 2.16242 2.01889 2.10188 1.40498 -2.75970 -0.73128 -1.71377 0.40473 2.43315 -0.14572 3.00734 2.97291 -0.15721 -2.93095 1.20851 -0.83000 0.24209 -1.90164 2.34303 0.01552 -3.12845 3.12330 -0.02067 0.00068 -3.14083 -0.00079 3.14135 -1.25104 0.89538 2.93562 2.92879 -1.20797 0.83227 0.87452 3.02095 -1.22200 -0.36557 2.75753 2.76454 -0.39555 -3.13806 0.00808 0.02132 -3.11573 -3.14099 -0.04629 -0.01819 3.07651 0.03712 -3.09861 -3.10211 0.04534 -3.13887 0.00116 -0.00273 3.13730 3.13833 0.00030 0.00262 -3.13541 -0.00812 3.13490 3.12879 -0.01137 0.00190 3.13122 -3.09373 0.03559 0.00111 -3.14058 -3.13887 0.00263 -0.00089 3.14013 3.13729 -0.00488 -0.00836 -3.13935 3.13180 0.00081 0.01146 -3.14073 -3.11784 0.01316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.006439 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298920e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 8 10 6 8 25 7 10 26 19 20 7 21 22 23 24 9 12 13 11 14 15 16 27 17 28 19 29 20 30 18 31 18 32 33 34 35 1.2823 1.2765 1.4809 1.3813 1.0206 1.4685 1.3744 1.0337 1.3686 1.3668 1.5427 1.104 1.1059 1.1089 1.1072 1.5018 1.4185 1.4206 1.5144 1.4164 1.4194 1.4097 1.0946 1.4116 1.097 1.4109 1.0941 1.4135 1.0955 1.4151 1.0951 1.4145 1.0952 1.0955 1.0957 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 7 7 10 19 3 3 3 7 7 21 4 4 4 6 6 23 1 1 3 8 8 12 2 2 4 10 10 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 5 5 14 5 5 15 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 8 25 25 10 26 26 20 7 21 22 21 22 22 6 23 24 23 24 24 3 9 9 12 13 13 4 11 11 14 15 15 16 27 27 17 28 28 19 29 29 20 30 30 18 31 31 18 32 32 17 33 33 14 34 34 15 35 35 123.1426 118.1557 118.6885 120.9162 115.8504 123.205 116.688 115.2785 107.2505 108.0445 108.8505 109.1688 108.0193 110.448 110.8034 109.0688 110.5428 109.4816 106.3968 121.3363 121.4545 117.206 117.6012 123.0431 119.3474 122.053 121.3493 116.5976 117.4841 124.6356 117.8795 120.3528 118.3477 121.299 120.2194 120.8605 118.8667 119.2836 118.7862 121.9301 118.7485 122.6042 118.647 120.0921 119.868 120.0398 120.1054 119.852 120.0389 119.8705 120.128 119.9988 123.5021 115.6916 120.8063 123.8981 115.6729 120.429 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 8 8 25 25 25 6 6 25 25 10 10 10 26 26 26 7 7 26 26 20 20 19 19 3 3 3 21 21 21 22 22 22 1 1 3 3 8 8 13 13 8 8 12 12 2 2 4 4 10 10 15 15 10 10 14 14 9 9 27 27 9 9 28 28 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 19 19 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 7 21 22 7 21 22 1 9 1 9 6 23 24 6 23 24 2 11 2 11 14 34 15 35 4 23 24 4 23 24 4 23 24 12 13 12 13 16 27 16 27 17 28 17 28 14 15 14 15 19 29 19 29 20 30 20 30 18 31 18 31 18 32 18 32 5 34 5 34 5 35 5 35 17 33 17 33 16 33 16 80.4846 -158.1306 -41.9104 -98.1774 23.2074 139.4276 -8.347 172.2891 170.3081 -9.0557 -167.9053 69.2555 -47.542 13.9696 -108.8695 134.3329 0.9152 -179.2301 178.8985 -1.2468 0.0331 -179.9472 -0.0457 180.0039 -71.7 51.2911 168.1844 167.7848 -69.2242 47.6691 50.0915 173.0825 -70.0242 -20.9393 158.0046 158.4237 -22.6323 -179.7968 0.4646 1.2187 -178.5199 -179.9682 -2.6567 -1.0419 176.2697 2.0296 -177.6459 -177.8262 2.4983 -179.85 0.0653 -0.1521 179.7632 179.8143 0.0127 0.14 -179.6616 -0.4621 179.6215 179.2687 -0.6478 0.1097 179.4079 -177.2551 2.043 0.0672 -179.9534 -179.8454 0.134 -0.0422 179.906 179.7673 -0.2845 -0.481 -179.8763 179.4353 0.04 0.6562 -179.9478 -178.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:18,16,17,12,13,14,15,19,20,6,7,9,11,8,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s3;s8;s2s4;s10;s9;s9;s11;s11;s12;s13;s16s17;s5s14;s5s15;s6;s6;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643416 0.000000 2.284969 4.866747 0.000000 2.852015 2.290415 3.218060 0.000000 5.599657 5.068675 7.490474 5.076916 0.000000 2.824263 3.613274 1.481331 2.504596 7.060316 0.000000 3.282933 2.794377 2.521843 1.479313 6.517052 1.545208 0.000000 1.224817 5.235578 1.393625 3.353147 6.797995 2.514167 3.260709 0.000000 2.403189 6.716517 2.437953 4.731766 7.831543 3.836891 4.593908 1.497344 0.000000 3.681385 1.220150 4.314972 1.401544 4.307897 3.337550 2.485262 4.412758 5.851973 0.000000 3.922711 2.403233 5.227196 2.447911 2.804375 4.510674 3.815243 4.938996 6.261899 1.503884 0.000000 3.024318 7.354224 3.543344 5.191355 7.832716 4.866918 5.284766 2.493305 1.401380 6.355504 6.570321 0.000000 3.504724 7.653425 3.030397 5.845417 8.992222 4.439809 5.489587 2.521757 1.401071 6.910080 7.402445 2.432501 0.000000 5.291258 2.985228 6.571731 3.586060 2.425814 5.777545 4.910179 6.311092 7.605999 2.502510 1.399339 7.814621 8.779961 0.000000 3.279935 3.545858 5.084390 3.002790 2.426986 4.695920 4.354487 4.457482 5.625435 2.528697 1.399005 5.864427 6.748526 2.421159 0.000000 4.365256 8.750007 4.727646 6.579881 9.006019 6.131871 6.613419 3.780429 2.419575 7.751932 7.925738 1.397705 2.802615 9.146339 7.152999 0.000000 4.708455 9.002038 4.358459 7.105893 10.025619 5.800392 6.778715 3.798723 2.418839 8.210999 8.624929 2.801828 1.397497 9.980177 7.890059 2.425146 0.000000 5.055315 9.487634 5.055718 7.419183 10.033282 6.524209 7.261366 4.288238 2.791265 8.578098 8.854652 2.422567 2.423201 10.143763 8.067123 1.398809 1.399337 0.000000 5.963600 4.342325 7.561081 4.752491 1.358305 6.916604 6.155085 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3.921543 2.175163 11.014566 9.157738 3.441891 1.095242 2.179749 11.752153 10.110037 6.579402 6.811308 7.349613 8.437052 4.450525 7.302324 5.015761 2.486644 11.546416 8.179464 4.347632 0.000000 6.167169 10.506648 6.221120 8.492947 10.882303 7.687360 8.527812 5.432136 3.931546 9.558135 9.764564 3.440219 3.440725 11.017345 8.990930 2.181437 2.179495 1.095457 11.484817 9.645205 8.148710 7.969479 8.407428 9.584795 5.938478 7.765999 4.356697 4.335168 11.704654 8.047654 2.513155 2.510478 0.000000 7.438466 4.914995 8.807014 5.872611 2.091378 8.328963 7.159255 8.428924 9.451658 4.689563 3.440718 9.234526 10.785324 2.185123 3.865560 10.378460 11.780632 11.597573 1.095721 3.304148 9.229311 8.223708 7.440449 7.256770 9.613722 6.072650 8.291079 11.164207 2.550776 4.958031 10.424703 12.802321 12.500235 0.000000 4.814023 5.863345 6.923276 5.037833 2.089889 6.957054 6.480872 5.990613 6.677362 4.773361 3.438551 6.110018 8.097510 3.857207 2.183748 7.131332 8.893127 8.471978 3.304630 1.096036 8.047055 6.616745 6.981922 7.040282 7.807882 4.477703 5.038735 8.709274 4.951161 2.493897 7.031261 9.977721 9.305344 4.173621 0.000000 0.5821116 0.1572278 0.1286714 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9615 LenP2D= 30612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.831222300481 -893.743227170557 0.087995129925 -894.033731747801 -0.290504577244 -894.071751577960 -0.038019830159 -894.152376665906 -0.080625087946 -894.156342975780 -0.003966309874 -894.157124525682 -0.000781549902 -894.157268189418 -0.000143663736 -894.157284183397 -0.000015993979 -894.157327478166 -0.000043294769 -894.157327241438 0.000000236728 -894.157327818458 -0.000000577020 -894.157327901108 -0.000000082650 -894.157327919467 -0.000000018359 -894.157327923022 -0.000000003555 -894.157327923115 -0.000000000094 -894.157327923106 0.000000000009 -894.157327923 17 8.905504376519e+02 -4.917887899591e+03 1.716413720358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11030679e+00 -8.27585681e-01 8.40579224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 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 1 1 1 1 0.052942039 0.037829453 -0.015558186 0.035492555 -0.060160805 -0.015095852 0.005690980 -0.001236932 -0.005826435 -0.002808037 -0.003393143 -0.004205989 0.005046474 0.011789699 -0.003451387 -0.001528545 -0.002715120 -0.007000923 0.009318898 -0.003817929 0.007216370 -0.049142115 -0.041388988 0.014949776 0.009820322 -0.005225167 -0.000425340 -0.035340304 0.050470653 0.022039769 -0.006544639 -0.011770525 0.004689947 0.006000031 0.005922686 0.003945423 -0.001470632 -0.008056087 -0.003393905 0.010391938 -0.000637874 0.000697006 -0.011617719 0.006920459 -0.004636803 0.000955922 0.008204666 0.006928996 -0.009046340 -0.002772663 -0.005372626 -0.010788635 0.004621542 0.001031706 0.004805279 -0.000195579 0.001458683 -0.001671032 0.003636893 -0.002303211 -0.001279147 0.004416997 0.001855811 -0.002537334 -0.001040421 0.007862137 -0.000977567 -0.000973519 -0.004692999 -0.002052512 0.010384372 -0.001770563 -0.007189454 0.001716656 0.001230398 0.005385592 -0.001054445 -0.000749975 0.002518177 0.000410217 0.000834021 0.000814414 -0.003134307 -0.002586955 0.001216372 -0.002192319 0.000960498 0.000498210 0.000283798 0.000494420 -0.000412634 0.002849791 0.002540087 -0.003283363 -0.001032094 -0.002255873 -0.003295877 0.001714886 0.000414360 -0.000356522 0.000063352 0.000134656 0.000445208 -0.000438202 0.000042960 0.060160805 0.013916057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.177155921143 -894.177438790264 -0.000282869122 -894.177438843501 -0.000000053236 -894.177439118222 -0.000000274722 -894.177598791951 -0.000159673729 -894.177596973610 0.000001818342 -894.177599305091 -0.000002331481 -894.177599275562 0.000000029529 -894.177599328146 -0.000000052584 -894.177599329579 -0.000000001433 -894.177599329712 -0.000000000133 -894.177599329751 -0.000000000039 -894.177599329718 0.000000000032 -894.177599330 13 8.898253840578e+02 -4.879250163923e+03 1.697453993949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761526 -18.723997 -14.056522 -14.014795 -13.995262 -10.030167 -9.994567 -9.964346 -9.945233 -9.944498 -9.939835 -9.934146 -9.933837 -9.932678 -9.930979 -9.930612 -9.929997 -9.929977 -9.915892 -9.908976 -0.972625 -0.936558 -0.872119 -0.858992 -0.836928 -0.803551 -0.739422 -0.722426 -0.702044 -0.694630 -0.687601 -0.625550 -0.591475 -0.574423 -0.568777 -0.561351 -0.556957 -0.532119 -0.511095 -0.492098 -0.468468 -0.453382 -0.443261 -0.428145 -0.425379 -0.418056 -0.414321 -0.400811 -0.398286 -0.389966 -0.389420 -0.382022 -0.375911 -0.363824 -0.361793 -0.353382 -0.340692 -0.335283 -0.333129 -0.325574 -0.324550 -0.312178 -0.255471 -0.252621 -0.248523 -0.246775 -0.236999 -0.235871 -0.211003 -0.199763 -0.195340 -0.096409 -0.079806 -0.064041 -0.045126 -0.014962 0.012373 0.028436 0.071048 0.079576 0.085068 0.090279 0.101650 0.104950 0.108243 0.112609 0.119538 0.119694 0.126654 0.136676 0.146423 0.150772 0.154084 0.159199 0.162905 0.174527 0.182219 0.187430 0.195274 0.198615 0.206682 0.214360 0.230358 0.235129 0.242661 0.245334 0.251278 0.253883 0.257120 0.264624 0.267288 0.272066 0.283962 0.287193 0.302672 0.303572 0.310007 0.315570 0.320452 0.326573 0.327941 0.332024 0.340268 0.344474 0.353100 0.355547 0.361759 0.364512 0.369954 0.376946 0.380495 0.386667 0.391532 0.396167 0.398150 0.415605 0.417026 0.421919 0.428976 0.437685 0.444225 0.452518 0.460484 0.465874 0.469349 0.480116 0.495381 0.499042 0.503663 0.509710 0.551727 0.561707 0.570952 0.594521 0.599362 0.601875 0.618940 0.629615 0.632739 0.634542 0.642785 0.655838 0.666077 0.673079 0.690138 0.700636 0.722965 0.734311 0.773053 0.787576 0.807292 0.835308 0.838000 0.852945 0.866698 0.890269 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13246 0.85926 0.96166 0.88294 1.10349 1.23041 1.05743 0.29842 0.42859 0.37897 1.13252 0.85921 0.97084 0.86289 1.20689 1.13626 1.03292 0.40332 0.33397 0.35825 1.15916 0.83115 0.82438 0.70893 1.03036 0.97243 1.10520 0.26438 0.11511 0.36571 1.15915 0.83109 0.82296 0.73212 0.99551 0.99775 1.12328 0.13999 0.20397 0.40231 1.15982 0.83030 0.89625 0.74250 0.96614 1.09964 0.83910 0.01188 0.24354 0.21651 1.17430 0.81426 0.72992 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0.09874 0.02428 0.22897 1.17444 0.81418 0.76838 0.49879 0.93480 0.87115 0.77380 0.15983 0.13678 0.20194 1.17443 0.81415 0.76713 0.50326 0.86142 0.92854 0.78963 0.12502 0.17904 0.21049 0.51325 0.26732 0.50798 0.23592 0.51064 0.26134 0.50820 0.24614 0.49557 0.18836 0.47176 0.15470 0.51006 0.21846 0.51667 0.26335 0.50696 0.21894 0.51249 0.23797 0.51470 0.24723 0.51510 0.25080 0.51479 0.24752 0.51639 0.24240 0.51639 0.24467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N 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 H H H H -0.333621 -0.297062 -0.376814 -0.408140 -0.005683 -0.439092 -0.286217 0.223786 0.267211 0.187129 0.267722 -0.341969 -0.359166 -0.283594 -0.300338 -0.218172 -0.231581 -0.221122 -0.334089 -0.353114 0.219438 0.256101 0.228019 0.245652 0.316071 0.373540 0.271479 0.219979 0.274105 0.249537 0.238066 0.234096 0.237690 0.241215 0.238939 0.00000 -3.45211586e+00 -9.67743591e-01 1.37575989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7744 -2.4598 0.3497 9.1194 -113.3188 -110.6784 -122.8693 1.7217 -7.0003 5.0097 2.3033 4.9438 -7.2471 1.7217 -7.0003 5.0097 -181.0306 -30.1121 -52.5401 -113.9052 -11.3587 23.0992 -1.2958 1.7109 -21.5222 16.3940 -7591.6391 -2108.3568 -353.0488 -227.1164 15.0995 -154.9244 69.4253 84.4868 38.9984 -1938.2513 -1549.5301 -434.8864 140.0615 -36.2750 13.2049 0 -894.1775993 4.091E-9 1.402E-5 1.712468,3.6755675,-5.3880355,1.2800563,-5.2045514,3.7245679 C01 [X(C15H15N3O2)] -3.4521159 -0.9677436 0.137576 @ 0.000024101 0.000001585 0.000014101 -0.000000195 0.000014329 0.000003560 0.000001049 0.000005447 0.000044222 -0.000064586 0.000028086 0.000031887 -0.000007441 -0.000001946 -0.000003572 0.000021357 -0.000020093 -0.000018552 0.000015788 -0.000001280 -0.000008081 -0.000019992 -0.000003197 -0.000036249 0.000019300 0.000026990 0.000010835 0.000013596 0.000001851 -0.000003214 -0.000011533 -0.000012664 -0.000017124 0.000000044 -0.000007736 0.000001229 -0.000019590 -0.000001522 -0.000003281 -0.000002882 -0.000012218 -0.000007070 0.000000432 -0.000006605 0.000015207 0.000007328 0.000001286 -0.000007862 -0.000002535 0.000018504 0.000001377 0.000002463 -0.000014011 -0.000001479 0.000000652 -0.000003810 0.000021630 0.000015081 -0.000004736 -0.000018379 0.000003495 -0.000002545 0.000000939 -0.000017732 -0.000001005 -0.000001237 -0.000010845 0.000007508 0.000002749 0.000003913 0.000003340 0.000005161 0.000006856 0.000000118 -0.000010909 0.000040705 -0.000013213 -0.000011135 -0.000003051 0.000000260 -0.000002778 0.000002249 0.000007513 0.000001694 0.000001231 0.000003604 0.000004085 -0.000017396 -0.000018208 0.000003005 -0.000003063 0.000000064 -0.000000102 -0.000000055 0.000004477 -0.000002872 0.000001888 0.000005438 -0.000005430 0.000001819 -0.000005539 -0.000007813 -0.000002449 -0.000000072 0.000005458 254.17939999999987 AuxInfo=1/0/N:18,16,17,12,13,14,15,19,20,6,7,9,11,8,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s3;s8;s2s4;s10;s9;s9;s11;s11;s12;s13;s16s17;s5s14;s5s15;s6;s6;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270914 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:18,16,17,12,13,14,15,19,20,6,7,9,11,8,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s3;s8;s2s4;s10;s9;s9;s11;s11;s12;s13;s16s17;s5s14;s5s15;s6;s6;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25816.inp" -scrdir="/scratch/" chk=000270914-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 000270914 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.035966 0.014294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.228316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.7932329072 230 540 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:18,16,17,12,13,14,15,19,20,6,7,9,11,8,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s3;s8;s2s4;s10;s9;s9;s11;s11;s12;s13;s16s17;s5s14;s5s15;s6;s6;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.092855 0.000000 2.322659 5.172593 0.000000 2.812340 2.319597 3.123316 0.000000 6.003261 5.114103 7.752857 5.180865 0.000000 2.866552 4.306122 1.480916 2.473689 7.503034 0.000000 3.365449 2.812027 2.554215 1.468492 6.626246 1.542662 0.000000 1.282299 5.537916 1.381338 3.297585 7.107938 2.517542 3.336235 0.000000 2.430975 6.850681 2.461810 4.689884 8.000892 3.858082 4.711015 1.501832 0.000000 3.959677 1.276479 4.461073 1.374408 4.372978 3.765147 2.473745 4.573169 5.887282 0.000000 4.230655 2.435993 5.387172 2.458869 2.860663 4.907597 3.835516 5.127185 6.309152 1.514366 0.000000 2.864776 7.363486 3.708004 5.278283 7.618610 5.002056 5.629078 2.498368 1.418539 6.297149 6.400268 0.000000 3.702217 7.829456 2.946684 5.732479 9.396590 4.390131 5.438739 2.569069 1.420564 6.987423 7.574770 2.450610 0.000000 5.637988 2.837301 6.744721 3.731284 2.448538 6.191130 4.978078 6.527469 7.674648 2.505819 1.416360 7.691530 8.940570 0.000000 3.616714 3.742694 5.314511 2.937547 2.453879 5.111115 4.404192 4.706217 5.732371 2.598347 1.419413 5.591378 7.098740 2.429196 0.000000 4.265484 8.684261 4.890447 6.655221 8.718054 6.271915 6.946863 3.805227 2.453706 7.644115 7.702505 1.409740 2.827339 8.944668 6.850064 0.000000 4.868025 9.084987 4.343748 7.022673 10.308531 5.797664 6.795889 3.853074 2.455445 8.223909 8.704285 2.826413 1.411610 10.040352 8.127862 2.448873 0.000000 5.096504 9.466113 5.148055 7.419999 10.007759 6.608484 7.452621 4.336794 2.836090 8.512146 8.761604 2.447510 2.448759 10.043308 8.022520 1.415090 1.414474 0.000000 6.346943 4.247735 7.771596 4.897336 1.368587 7.340735 6.243570 7.353650 8.381558 3.807344 2.439604 8.182962 9.722417 1.410910 2.770327 9.354752 10.728293 10.564895 0.000000 4.726924 4.872978 6.623160 4.347746 1.366848 6.495220 5.815533 5.870295 6.729407 3.864997 2.437801 6.341170 8.136863 2.761621 1.413546 7.469121 9.043765 8.753110 2.328442 0.000000 3.896811 4.897665 2.093230 3.408017 8.523559 1.104002 2.167756 3.359230 4.513409 4.586709 5.851078 5.786074 4.738005 7.064824 6.165898 6.960449 6.119335 7.104362 8.278438 7.559043 0.000000 2.685591 4.591378 2.104963 2.644037 7.279298 1.105944 2.173320 2.698701 4.102110 3.907556 4.858706 5.148057 4.747246 6.161609 4.907855 6.458669 6.145247 6.884534 7.217576 6.228217 1.788102 0.000000 3.911346 2.953970 2.776192 2.131393 7.030776 2.193180 1.108903 3.644964 4.812824 2.862888 4.245667 5.723161 5.421947 5.281370 4.903354 6.945489 6.702355 7.371827 6.573741 6.286836 2.576306 3.096744 0.000000 4.292587 2.643513 3.477456 2.108277 6.963334 2.178317 1.107228 4.342758 5.748116 2.693090 4.138362 6.698012 6.412476 5.095530 4.915598 8.025676 7.791323 8.507322 6.426549 6.290887 2.420544 2.571332 1.774489 0.000000 3.221276 5.796715 1.020612 3.942408 8.616890 2.158974 3.159691 2.074439 2.601267 5.218655 6.219705 3.943320 2.607790 7.538672 6.206131 4.922212 3.937125 4.921560 8.598105 7.508340 2.328319 2.943870 3.078792 4.023323 0.000000 1.857810 3.262443 2.821583 1.033745 5.025246 2.527355 2.132815 2.599428 3.973070 2.124565 2.663939 4.451134 5.139671 4.066786 2.598937 5.851354 6.392031 6.693133 5.021301 3.978153 3.605242 2.475963 2.813198 2.919593 3.753608 0.000000 2.521790 6.880394 3.985759 4.863138 6.601372 5.073532 5.489860 2.659643 2.164486 5.738118 5.623984 1.094616 3.433208 6.868694 4.686051 2.188349 3.920728 3.448028 7.245796 5.320952 5.996090 5.113985 5.670234 6.537486 4.439117 3.972495 0.000000 4.047046 7.792105 2.690372 5.752512 9.891359 3.999630 5.195813 2.820530 2.195488 7.062464 7.835379 3.451658 1.097011 9.208457 7.509597 3.923336 2.165935 3.434387 10.106089 8.655257 4.106672 4.418085 5.180325 6.064430 2.125353 5.287372 4.346047 0.000000 6.313571 2.471894 7.107033 4.032272 3.437895 6.416662 5.053833 7.084664 8.286130 2.669957 2.166960 8.426614 9.474648 1.094142 3.419986 9.692779 10.618279 10.717048 2.195616 3.855711 7.172410 6.481457 5.255906 4.991599 7.836016 4.597066 7.679204 9.650305 0.000000 2.589215 4.151812 4.500081 2.686857 3.418834 4.470283 4.064605 3.744567 4.740842 2.888519 2.211444 4.619222 6.119573 3.445188 1.095472 5.912935 7.147048 7.062054 3.863657 2.164004 5.563359 4.214476 4.626176 4.729925 5.415123 1.995047 3.740177 6.555569 4.357531 0.000000 4.921234 9.229739 5.840496 7.281112 8.690965 7.169362 7.732532 4.671479 3.444474 8.151846 8.023683 2.173550 3.922452 9.183328 7.061793 1.095119 3.441762 2.180211 9.438731 7.485847 7.925324 7.309279 7.735954 8.816443 5.939524 6.446611 2.523834 5.018327 9.993600 6.187588 0.000000 5.828998 9.894407 5.015968 7.871953 11.370399 6.422274 7.492980 4.740513 3.446656 9.101318 9.674669 3.921543 2.175163 11.014565 9.157738 3.441890 1.095242 2.179748 11.752153 10.110038 6.579403 6.811308 7.349613 8.437053 4.450525 7.302324 5.015761 2.486645 11.546416 8.179464 4.347631 0.000000 6.167169 10.506647 6.221119 8.492947 10.882303 7.687360 8.527811 5.432136 3.931545 9.558134 9.764564 3.440219 3.440725 11.017344 8.990929 2.181437 2.179495 1.095456 11.484817 9.645205 8.148709 7.969479 8.407427 9.584795 5.938477 7.765999 4.356697 4.335167 11.704653 8.047654 2.513155 2.510477 0.000000 7.438466 4.914995 8.807014 5.872610 2.091378 8.328963 7.159255 8.428923 9.451658 4.689564 3.440718 9.234526 10.785324 2.185124 3.865560 10.378460 11.780631 11.597573 1.095721 3.304147 9.229311 8.223708 7.440449 7.256770 9.613722 6.072650 8.291078 11.164207 2.550776 4.958031 10.424703 12.802320 12.500234 0.000000 4.814024 5.863345 6.923277 5.037833 2.089889 6.957054 6.480872 5.990614 6.677363 4.773361 3.438551 6.110018 8.097511 3.857206 2.183748 7.131332 8.893128 8.471979 3.304630 1.096037 8.047055 6.616746 6.981923 7.040282 7.807883 4.477703 5.038735 8.709274 4.951160 2.493897 7.031261 9.977721 9.305345 4.173620 0.000000 C15H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:18,16,17,12,13,14,15,19,20,6,7,9,11,8,10,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s3;s8;s2s4;s10;s9;s9;s11;s11;s12;s13;s16s17;s5s14;s5s15;s6;s6;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5821116 0.1572278 0.1286714 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9615 LenP2D= 30612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.855806005624 -893.390244870394 0.465561135230 -893.821181074620 -0.430936204226 -893.940778075601 -0.119597000981 -894.152422005132 -0.211643929531 -894.170236623487 -0.017814618355 -894.176489652752 -0.006253029264 -894.177372820577 -0.000883167825 -894.177499688108 -0.000126867531 -894.177514489270 -0.000014801161 -894.177589259194 -0.000074769924 -894.177582714271 0.000006544923 -894.177590135794 -0.000007421523 -894.177590346041 -0.000000210247 -894.177590383520 -0.000000037479 -894.177590396437 -0.000000012917 -894.177590397462 -0.000000001025 -894.177590397510 -0.000000000048 -894.177590397534 -0.000000000024 -894.177590398 19 8.898254166939e+02 -4.879250343292e+03 1.697454103293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036447. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.57D+02 1.00D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.53D+02 2.27D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 8.09D-01 9.41D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.51D-04 2.16D-03. 83 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.10D-07 3.65D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 8.51D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.59D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.310 -1.067 211.500 0.493 -6.704 98.433 434.749 -8.697 428.416 -4.817 -35.983 175.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437.500S 2018-03-16T11:41:40.000+01:00 -18.76153 -18.72400 -14.05652 -14.01480 -13.99526 -10.03017 -9.99457 -9.96434 -9.94523 -9.94450 -9.93983 -9.93414 -9.93384 -9.93268 -9.93098 -9.93061 -9.92999 -9.92998 -9.91589 -9.90898 -0.97263 -0.93656 -0.87212 -0.85899 -0.83693 -0.80355 -0.73942 -0.72242 -0.70204 -0.69463 -0.68760 -0.62555 -0.59147 -0.57442 -0.56878 -0.56135 -0.55696 -0.53212 -0.51110 -0.49210 -0.46847 -0.45338 -0.44326 -0.42814 -0.42538 -0.41806 -0.41432 -0.40081 -0.39828 -0.38997 -0.38942 -0.38202 -0.37591 -0.36382 -0.36179 -0.35338 -0.34069 -0.33528 -0.33313 -0.32557 -0.32455 -0.31218 -0.25547 -0.25262 -0.24852 -0.24677 -0.23700 -0.23587 -0.21100 -0.19976 -0.19534 -0.09641 -0.07980 -0.06404 -0.04513 -0.01496 0.01237 0.02844 0.07105 0.07958 0.08507 0.09028 0.10165 0.10495 0.10824 0.11261 0.11954 0.11970 0.12665 0.13668 0.14642 0.15077 0.15408 0.15920 0.16290 0.17452 0.18222 0.18743 0.19527 0.19862 0.20669 0.21436 0.23035 0.23513 0.24266 0.24534 0.25127 0.25388 0.25712 0.26463 0.26730 0.27208 0.28396 0.28720 0.30268 0.30358 0.31001 0.31556 0.32045 0.32658 0.32795 0.33203 0.34026 0.34447 0.35310 0.35555 0.36176 0.36451 0.36996 0.37694 0.38049 0.38666 0.39154 0.39617 0.39815 0.41560 0.41703 0.42191 0.42898 0.43769 0.44423 0.45251 0.46048 0.46588 0.46936 0.48010 0.49538 0.49903 0.50366 0.50970 0.55173 0.56170 0.57095 0.59452 0.59936 0.60188 0.61894 0.62961 0.63274 0.63454 0.64275 0.65584 0.66608 0.67309 0.69014 0.70064 0.72297 0.73431 0.77304 0.78758 0.80729 0.83532 0.83801 0.85295 0.86670 0.89027 0.90353 0.90778 0.92586 0.92929 0.93285 0.94879 0.95915 0.98019 0.99643 1.00722 1.02073 1.04312 1.06013 1.07117 1.08405 1.09727 1.11126 1.12325 1.14989 1.15805 1.19037 1.22164 1.23497 1.25500 1.28540 1.32962 1.33302 1.39181 1.43296 1.46018 1.48421 1.50271 1.71113 1.73735 22.25490 22.30732 22.47195 22.50161 22.51621 22.52679 22.52943 22.56770 22.59333 22.62467 22.64078 22.65315 22.67795 22.72831 22.74981 31.46409 31.51222 31.53185 41.55603 41.57347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N 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 H H H H -0.333637 -0.297057 -0.376824 -0.408134 -0.005677 -0.439058 -0.286226 0.223840 0.267196 0.187075 0.267793 -0.341934 -0.359182 -0.283631 -0.300335 -0.218165 -0.231553 -0.221145 -0.334098 -0.353130 0.219433 0.256095 0.228023 0.245653 0.316071 0.373542 0.271449 0.219972 0.274110 0.249532 0.238057 0.234081 0.237698 0.241222 0.238944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C C C C C C -0.333637 -0.297057 -0.060753 -0.034591 -0.005677 0.036470 0.187450 0.223840 0.267196 0.187075 0.267793 -0.070484 -0.139210 -0.009521 -0.050803 0.019892 0.002527 0.016553 -0.092876 -0.114186 0.00000 -3.45987632e+00 9.48565927e-01 -4.17057080e-02 2.51310392e+02 -1.06707718e+00 2.11500354e+02 4.93179805e-01 -6.70364132e+00 9.84325343e+01 -2.3852 -0.0007 -0.0004 0.0004 3.2902 7.7312 11.5297 32.0144 37.5032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2850 31.9482 37.4934 44.8294 76.8624 81.6466 104.1267 130.7929 158.7698 179.8996 213.3837 254.3123 275.3060 303.5601 337.4579 362.2790 369.0792 402.2708 419.7793 459.5259 463.5181 480.4101 519.4746 549.6780 614.6438 655.3234 657.9685 660.6622 688.0399 694.2161 702.7985 751.0329 777.8067 782.5480 793.9455 827.3234 847.7279 854.6025 883.4017 899.8027 923.1127 938.6567 960.4502 972.9491 985.0345 989.9970 994.7632 1007.2291 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