Gaussian 09 GINC-KIMIK2072 CBGUSER 000259310 EM64L-G09RevD.01 21-Feb-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,14,17,15,11,10,13,12,18,5,4,7,6,9,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7s8;s4;s5;s6;s7;s10;s12s14;s11;s13s16;s1s2;s18;s10;s11;s12;s13;s2;s14;s15;s16;s17;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18040.inp" -scrdir="/scratch/" chk=000259310.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 000259310 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 18 8 18 24 9 29 30 5 6 10 7 11 8 12 9 13 9 14 20 16 21 15 22 17 23 15 25 26 17 27 28 19 31 32 33 1.2225 1.4428 1.3972 1.0193 1.4122 1.0214 1.015 1.4568 1.4146 1.4201 1.4125 1.422 1.4545 1.4234 1.4677 1.4211 1.387 1.3807 1.0924 1.3803 1.092 1.3811 1.0879 1.381 1.0918 1.4122 1.0878 1.0892 1.4123 1.0892 1.0886 1.5044 1.0976 1.1035 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 9 9 29 5 5 6 4 4 7 4 4 8 5 5 9 2 2 6 3 3 7 4 4 14 5 5 16 6 6 15 7 7 17 10 10 15 12 12 14 11 11 17 13 13 16 1 1 2 18 18 18 31 31 32 2 2 2 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 19 19 19 19 19 19 18 24 24 29 30 30 6 10 10 7 11 11 8 12 12 9 13 13 6 9 9 7 8 8 14 20 20 16 21 21 15 22 22 17 23 23 15 25 25 14 26 26 17 27 27 16 28 28 2 19 19 31 32 33 32 33 33 125.0384 114.2269 120.338 115.6492 115.2148 110.0597 119.7272 121.1302 119.1383 120.0365 121.0071 118.9544 119.5623 118.7479 121.6887 119.8115 118.9083 121.2761 116.2699 122.5329 121.1625 118.0498 122.1723 119.5914 121.2095 118.9412 119.8491 121.1607 118.9124 119.9269 120.987 119.8522 119.1486 121.2181 119.6012 119.1796 119.6621 120.7416 119.595 120.2307 120.4506 119.3182 119.9045 120.6281 119.4674 119.853 120.6151 119.5318 121.9878 123.3241 114.6333 112.6255 109.5937 112.4584 106.8783 108.1765 106.7959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 18 18 24 24 8 8 24 24 29 29 30 30 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 2 2 6 6 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 10 10 25 25 11 11 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 8 8 8 8 18 18 18 18 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 6 9 6 9 1 19 1 19 7 8 7 8 7 11 7 11 8 12 8 12 14 20 14 20 9 13 9 13 16 21 16 21 2 9 2 9 15 22 15 22 3 8 3 8 17 23 17 23 3 7 3 7 15 25 15 25 17 27 17 27 14 26 14 26 16 28 16 28 12 26 12 26 13 28 13 28 31 32 33 31 32 33 123.937 -58.1848 -48.8173 129.0609 11.4528 -171.1581 -176.2055 1.1836 -152.7715 32.2145 -22.4804 162.5055 0.5947 -179.921 -178.6436 0.8407 2.1314 -177.5012 -178.615 1.7524 178.4637 -1.3798 -0.7791 179.3774 -1.6322 179.1012 178.873 -0.3937 -179.237 0.7337 0.2528 -179.7765 173.9651 -3.9444 -6.4135 175.677 -1.4774 177.2381 178.8982 -2.3863 -175.2655 -0.1186 3.9834 179.1303 0.2654 179.8871 -178.9901 0.6316 0.0695 -174.87 177.8459 2.9064 -0.5273 179.8855 179.3148 -0.2724 0.0299 179.9975 -179.9404 0.0272 0.1815 179.9013 -178.5429 1.1769 0.017 179.936 -179.6062 0.3127 0.8316 -178.8913 -179.5764 0.7006 -0.1664 179.9138 179.8656 -0.0542 117.4849 -1.3469 -119.9694 -59.8648 -178.6966 62.6808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9214 LenP2D= 30404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.44D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00499 0.00908 0.01435 0.01468 0.01538 0.01643 0.01675 0.01698 0.01704 0.01729 0.01769 0.01794 0.01970 0.01995 0.02006 0.02014 0.02065 0.02078 0.02118 0.02123 0.02146 0.02157 0.02221 0.02225 0.02279 0.03469 0.06177 0.06613 0.07700 0.14342 0.14877 0.15646 0.15982 0.15997 0.15998 0.16001 0.16005 0.16024 0.16093 0.16126 0.16313 0.16394 0.17048 0.20807 0.21976 0.21997 0.22573 0.22643 0.23470 0.24579 0.24784 0.24933 0.24969 0.25816 0.27591 0.28403 0.30987 0.33202 0.33973 0.34201 0.34558 0.34609 0.34673 0.34907 0.34941 0.34999 0.35066 0.35189 0.36805 0.38058 0.38455 0.39034 0.39267 0.39963 0.40464 0.41033 0.41806 0.42935 0.43211 0.43702 0.43996 0.44504 0.45336 0.45677 0.46325 0.47158 0.47264 0.47717 0.48489 0.52479 0.81959 1.00228 RFO step: Lambda=-2.53217107D-07. 1 2 0.00075374 0.00000062 0.00000076 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.41474 2.72187 2.61627 1.93547 2.62004 1.95610 1.91987 2.76835 2.72562 2.69492 2.72134 2.69989 2.74343 2.71078 2.77709 2.70149 2.66133 2.65013 2.06711 2.64655 2.06642 2.64741 2.06969 2.64613 2.06947 2.68483 2.06931 2.07051 2.68490 2.06975 2.06949 2.88296 2.08675 2.08423 2.08639 2.28716 1.98436 2.01018 2.04454 2.08604 2.06661 2.07531 2.13789 2.06981 2.09002 2.12901 2.06390 2.09634 2.06927 2.11742 2.10270 2.07442 2.10564 2.01842 2.13877 2.12052 2.09754 2.11049 2.07445 2.12738 2.09108 2.06471 2.12742 2.08939 2.06636 2.11951 2.09122 2.07116 2.12323 2.10317 2.05654 2.08609 2.09764 2.09927 2.09332 2.09362 2.09608 2.09003 2.09595 2.09715 2.08675 2.09694 2.09946 2.15943 2.11201 2.01167 1.90803 1.89554 1.98784 1.87126 1.89518 1.90255 2.46148 -0.79093 -0.61775 2.41302 0.04413 -3.11047 3.12263 -0.03197 -2.62231 0.56016 0.07917 -3.02155 0.01851 3.13556 -3.10268 0.01437 0.08075 -3.07909 -3.08044 0.04291 3.10890 -0.02484 -0.01235 3.13710 -0.09153 3.08160 3.07368 -0.03637 -3.10147 0.03508 0.01594 -3.13070 2.92163 -0.11041 -0.20120 3.04995 -0.04217 3.04404 3.08095 -0.11603 -3.03741 0.06415 0.07207 -3.10956 0.03083 -3.08680 -3.07917 0.08639 0.11381 -2.98744 3.13822 0.03697 -0.02072 -3.14158 3.11314 -0.00773 0.01153 3.14121 -3.12508 0.00460 0.00943 3.13129 -3.07739 0.04447 -0.00336 -3.13611 3.11489 -0.01787 0.02231 -3.09952 -3.14003 0.02133 -0.01802 3.11472 3.13549 -0.01495 1.14188 -0.89453 -3.01809 -1.98710 2.25968 0.13612 -0.00017 -0.00006 0.00000 0.00001 0.00006 0.00005 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00012 -0.00008 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00006 0.00003 0.00005 -0.00008 -0.00005 0.00007 -0.00001 -0.00011 0.00010 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 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 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00001 0.00007 0.00005 0.00009 -0.00006 0.00001 0.00009 0.00003 0.00003 0.00004 0.00003 -0.00011 -0.00006 -0.00007 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00004 0.00002 -0.00029 0.00024 0.00004 0.00003 -0.00015 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-0.00017 0.00001 -0.00005 -0.00002 0.00012 -0.00010 0.00004 0.00193 0.00218 0.00173 0.00233 0.00258 0.00213 2.41455 2.72172 2.61633 1.93547 2.62013 1.95615 1.91994 2.76842 2.72559 2.69492 2.72133 2.69988 2.74332 2.71069 2.77686 2.70136 2.66136 2.65012 2.06710 2.64656 2.06641 2.64737 2.06971 2.64611 2.06952 2.68484 2.06930 2.07049 2.68492 2.06974 2.06947 2.88301 2.08681 2.08412 2.08637 2.28718 1.98433 2.01017 2.04486 2.08600 2.06637 2.07527 2.13802 2.06973 2.08999 2.12912 2.06383 2.09638 2.06940 2.11725 2.10275 2.07454 2.10546 2.01833 2.13896 2.12049 2.09727 2.11075 2.07447 2.12737 2.09112 2.06466 2.12742 2.08939 2.06637 2.11946 2.09112 2.07132 2.12318 2.10312 2.05666 2.08612 2.09760 2.09929 2.09330 2.09361 2.09610 2.09004 2.09593 2.09715 2.08675 2.09690 2.09950 2.15941 2.11203 2.01167 1.90773 1.89564 1.98797 1.87114 1.89513 1.90278 2.46113 -0.79050 -0.61763 2.41392 0.04407 -3.11093 3.12210 -0.03291 -2.62333 0.55875 0.07821 -3.02290 0.01851 3.13581 -3.10268 0.01462 0.08070 -3.07944 -3.08049 0.04255 3.10913 -0.02468 -0.01212 3.13726 -0.09136 3.08180 3.07363 -0.03641 -3.10158 0.03500 0.01606 -3.13053 2.92231 -0.11051 -0.20021 3.05015 -0.04192 3.04446 3.08089 -0.11592 -3.03812 0.06383 0.07135 -3.10989 0.03076 -3.08707 -3.07923 0.08613 0.11366 -2.98797 3.13888 0.03725 -0.02071 3.14149 3.11321 -0.00778 0.01144 3.14119 -3.12521 0.00454 0.00941 3.13133 -3.07757 0.04435 -0.00325 -3.13615 3.11518 -0.01772 0.02220 -3.09969 -3.14002 0.02128 -0.01804 3.11484 3.13540 -0.01490 1.14380 -0.89235 -3.01636 -1.98477 2.26226 0.13826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000029 0.004210 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.183553e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 18 8 18 24 9 29 30 5 6 10 7 11 8 12 9 13 9 14 20 16 21 15 22 17 23 15 25 26 17 27 28 19 31 32 33 1.2778 1.4404 1.3845 1.0242 1.3865 1.0351 1.016 1.4649 1.4423 1.4261 1.4401 1.4287 1.4518 1.4345 1.4696 1.4296 1.4083 1.4024 1.0939 1.4005 1.0935 1.4009 1.0952 1.4003 1.0951 1.4207 1.095 1.0957 1.4208 1.0953 1.0951 1.5256 1.1043 1.1029 1.1041 -DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 18 9 9 29 5 5 6 4 4 7 4 4 8 5 5 9 2 2 6 3 3 7 4 4 14 5 5 16 6 6 15 7 7 17 10 10 15 12 12 14 11 11 17 13 13 16 1 1 2 18 18 18 31 31 32 2 2 2 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 19 19 19 19 19 19 18 24 24 29 30 30 6 10 10 7 11 11 8 12 12 9 13 13 6 9 9 7 8 8 14 20 20 16 21 21 15 22 22 17 23 23 15 25 25 14 26 26 17 27 27 16 28 28 2 19 19 31 32 33 32 33 33 131.0446 113.6954 115.175 117.1435 119.5213 118.4078 118.9065 122.4922 118.5913 119.7496 121.9832 118.2528 120.1115 118.5605 121.3195 120.4756 118.8553 120.644 115.6472 122.5425 121.4966 120.1801 120.922 118.8573 121.8897 119.8098 118.299 121.8923 119.7133 118.3938 121.4388 119.8181 118.669 121.6523 120.5027 117.8313 119.524 120.1859 120.2794 119.9383 119.9555 120.0965 119.7497 120.089 120.1577 119.562 120.1456 120.2904 123.7261 121.0094 115.2602 109.3219 108.6067 113.8948 107.2155 108.586 109.0082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 18 18 24 24 8 8 24 24 29 29 30 30 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 2 2 6 6 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 10 10 25 25 11 11 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 8 8 8 8 18 18 18 18 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 6 9 6 9 1 19 1 19 7 8 7 8 7 11 7 11 8 12 8 12 14 20 14 20 9 13 9 13 16 21 16 21 2 9 2 9 15 22 15 22 3 8 3 8 17 23 17 23 3 7 3 7 15 25 15 25 17 27 17 27 14 26 14 26 16 28 16 28 12 26 12 26 13 28 13 28 31 32 33 31 32 141.0326 -45.3167 -35.3948 138.256 2.5283 -178.2168 178.9134 -1.8317 -150.2472 32.0947 4.5362 -173.1219 1.0603 179.6546 -177.7707 0.8236 4.6267 -176.4188 -176.4962 2.4583 178.1271 -1.423 -0.7075 179.7424 -5.2446 176.5629 176.109 -2.0836 -177.701 2.0097 0.9135 -179.3758 167.3973 -6.3258 -11.5279 174.749 -2.4162 174.4104 176.5252 -6.6482 -174.0308 3.6754 4.1292 -178.1646 1.7662 -176.8608 -176.4232 4.9498 6.521 -171.1676 179.8067 2.1181 -1.187 180.0005 178.3696 -0.4429 0.6607 179.9781 -179.0537 0.2637 0.5405 179.41 -176.3216 2.5479 -0.1923 -179.6861 178.4699 -1.0239 1.2784 -177.5895 -179.9103 1.2219 -1.0325 178.4605 179.6505 -0.8564 65.4247 -51.2531 -172.9238 -113.8522 129.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,16,14,17,15,11,10,13,12,18,5,4,7,6,9,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7s8;s4;s5;s6;s7;s10;s12s14;s11;s13s16;s1s2;s18;s10;s11;s12;s13;s2;s14;s15;s16;s17;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292610 0.000000 2.855412 2.914984 0.000000 5.120282 3.760793 4.281600 0.000000 5.277821 4.293383 3.759218 1.456820 0.000000 4.058421 2.460626 3.783218 1.414604 2.483392 0.000000 4.439692 3.813155 2.469405 2.485469 1.412511 2.865351 0.000000 2.885194 1.442796 2.450345 2.479262 2.854971 1.454456 2.467543 0.000000 3.117381 2.481530 1.412205 2.871662 2.492152 2.475317 1.467740 1.387042 0.000000 6.346856 4.901550 5.701575 1.420123 2.505636 2.444219 3.787316 3.774894 4.291499 0.000000 6.607634 5.714426 4.909445 2.505778 1.422040 3.787621 2.441764 4.276632 3.788289 2.923614 0.000000 4.579168 2.845381 4.963219 2.442094 3.778025 1.423351 4.287670 2.513233 3.777333 2.790928 4.947543 0.000000 5.249075 4.996727 2.871053 3.778526 2.440383 4.286272 1.421111 3.770189 2.517852 4.945768 2.787930 5.708185 0.000000 6.678183 5.092557 6.515843 2.440329 3.773400 2.824946 4.925383 4.279221 5.128773 1.380726 4.304204 2.421942 6.188465 0.000000 5.895459 4.224309 6.198627 2.815511 4.271977 2.440823 5.124545 3.776872 4.915603 2.414663 5.152872 1.381125 6.508096 1.412194 0.000000 7.151799 6.534495 5.108961 3.773208 2.441078 4.924418 2.820630 5.114290 4.288250 4.303800 1.380331 6.189169 2.417368 5.684258 6.502094 0.000000 6.556665 6.230028 4.251105 4.277027 2.820272 5.127866 2.441572 4.908905 3.786142 5.156347 2.417381 6.512957 1.381044 6.506276 7.091512 1.412304 0.000000 1.222461 1.397169 3.168480 4.870119 5.280277 3.608337 4.609472 2.519607 3.195464 6.023021 6.685156 3.891152 5.619479 6.184945 5.245053 7.388993 6.925319 0.000000 2.403835 2.442866 4.500564 6.087675 6.656697 4.724187 6.052903 3.820381 4.624582 7.113334 8.075309 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AuxInfo=1/0/N:19,16,14,17,15,11,10,13,12,18,5,4,7,6,9,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7s8;s4;s5;s6;s7;s10;s12s14;s11;s13s16;s1s2;s18;s10;s11;s12;s13;s2;s14;s15;s16;s17;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348215 0.000000 2.718339 2.898910 0.000000 5.446887 3.773318 4.299919 0.000000 5.567908 4.306755 3.785236 1.464947 0.000000 4.311868 2.447928 3.765864 1.442334 2.503820 0.000000 4.617533 3.819063 2.475989 2.512672 1.440073 2.876844 0.000000 3.040214 1.440351 2.431538 2.507773 2.880735 1.451762 2.478047 0.000000 3.224688 2.498057 1.386463 2.914640 2.525886 2.495455 1.469573 1.408315 0.000000 6.706906 4.900245 5.724778 1.426091 2.534625 2.466324 3.833033 3.797987 4.339758 0.000000 6.915592 5.731658 4.933822 2.530716 1.428723 3.826612 2.462298 4.308141 3.815484 2.987839 0.000000 4.833240 2.833141 4.946419 2.473134 3.808106 1.434482 4.309387 2.516026 3.805011 2.811134 5.002405 0.000000 5.371099 5.012909 2.896721 3.811358 2.470729 4.305413 1.429565 3.788012 2.518912 5.003413 2.806663 5.736560 0.000000 7.043230 5.092986 6.541284 2.472549 3.822451 2.858236 4.984228 4.308901 5.188371 1.402387 4.389972 2.442920 6.259499 0.000000 6.214325 4.224271 6.208960 2.856125 4.320241 2.473214 5.173493 3.801534 4.968279 2.439041 5.232266 1.400947 6.565958 1.420749 0.000000 7.424079 6.566377 5.147251 3.818521 2.473238 4.976564 2.851488 5.158100 4.319688 4.387570 1.400496 6.256944 2.437722 5.789280 6.597840 0.000000 6.745933 6.263552 4.293727 4.324615 2.860445 5.171985 2.470898 4.948723 3.809947 5.235701 2.440238 6.569034 1.400271 6.603253 7.176846 1.420788 0.000000 1.277826 1.384473 3.072932 5.016695 5.402023 3.714224 4.670983 2.571041 3.226447 6.179333 6.816250 4.007764 5.662192 6.349528 5.394784 7.509529 7.008440 0.000000 2.443135 2.459033 4.456177 6.195539 6.746429 4.804496 6.104963 3.868843 4.664317 7.220011 8.170622 4.732731 7.118126 7.161705 6.020815 8.928134 8.461367 1.525596 0.000000 7.605600 5.885516 6.366685 2.186609 2.771804 3.461933 4.200753 4.688030 4.999381 1.093867 2.658760 3.904689 5.147264 2.148887 3.421475 3.996775 5.080750 7.156703 8.253301 0.000000 7.727589 6.354545 5.911775 2.762499 2.187636 4.192674 3.457701 4.965182 4.706257 2.654509 1.093503 5.144486 3.899941 3.996284 5.075536 2.147937 3.422438 7.524054 8.811678 1.962032 0.000000 4.388844 2.498402 5.072120 3.467788 4.691291 2.195387 4.948636 2.751944 4.148833 3.904508 5.970368 1.095234 6.356997 3.427256 2.152768 7.161287 7.328597 3.442544 3.910475 4.997533 6.192510 0.000000 5.098039 5.171821 2.574464 4.704008 3.470199 4.956964 2.198229 4.151270 2.754837 5.978939 3.901016 6.369634 1.095118 7.173059 7.337151 3.418071 2.142871 5.574944 7.011176 6.200029 4.993992 6.849529 0.000000 3.218314 1.024206 3.783895 3.957637 4.722521 2.596770 4.464779 2.075889 3.280265 4.882236 6.115662 2.568220 5.730001 4.856641 3.857642 7.067682 6.904924 2.042581 2.512573 5.910425 6.613677 2.094394 5.980253 0.000000 8.114116 6.157411 7.620198 3.461028 4.703045 3.953252 5.958329 5.403725 6.258338 2.170267 5.034676 3.435687 7.169068 1.095031 2.187808 6.415842 7.372665 7.404104 8.151305 2.471615 4.433502 4.329616 8.127568 5.862596 0.000000 6.805308 4.855242 7.111349 3.951487 5.415181 3.463007 6.239194 4.680989 5.934337 3.432418 6.304314 2.167034 7.641056 2.186369 1.095664 7.678066 8.270367 5.909923 6.306893 4.323690 6.086340 2.473872 8.384334 4.355159 2.522393 0.000000 8.511023 7.640931 6.216507 4.696820 3.461598 5.950116 3.946730 6.227251 5.414692 5.029510 2.167726 7.165853 3.431148 6.413507 7.366035 1.095265 2.186732 8.601952 10.016126 4.430080 2.469639 8.116250 4.319231 8.110129 6.900472 8.421727 0.000000 7.438459 7.174751 4.932779 5.419293 3.955434 6.237912 3.460468 5.916944 4.685442 6.307006 3.433673 7.644366 2.168012 7.683001 8.270354 2.188039 1.095125 7.813602 9.267975 6.090251 4.325088 8.375630 2.461672 7.857695 8.427721 9.363307 2.523432 0.000000 1.773407 2.666714 1.035126 4.876253 4.574768 4.088172 3.352776 2.662956 2.074432 6.275938 5.801890 5.066150 3.841717 6.934766 6.411431 6.084881 5.240837 2.381684 3.728444 7.017356 6.741838 4.976514 3.445382 3.619191 8.027593 7.214829 7.159969 5.854268 0.000000 3.528618 3.906092 1.015953 4.876062 4.080167 4.574441 2.655446 3.343356 2.083889 6.290649 5.008755 5.841573 2.536153 7.241082 7.045283 4.940869 3.871188 4.026901 5.360694 6.802164 6.058414 6.044526 1.887791 4.761923 8.295592 7.992631 5.951028 4.321881 1.761894 0.000000 2.799088 3.141339 4.594402 6.903006 7.305983 5.573989 6.522941 4.494044 5.064147 8.001013 8.704967 5.645150 7.396403 8.034046 6.949496 9.351182 8.764831 2.159087 1.104259 9.000435 9.413315 4.893106 7.162364 3.221726 9.039415 7.274825 10.440081 9.494042 3.844052 5.380033 0.000000 2.699894 3.227503 5.140692 6.823741 7.416648 5.416112 6.787795 4.558452 5.362249 7.798615 8.841234 5.218900 7.787511 7.657698 6.452267 9.606790 9.134069 2.148870 1.102927 8.846938 9.467322 4.301546 7.652288 3.350415 8.615698 6.635767 10.694106 9.929324 4.302349 6.030862 1.776728 0.000000 3.366816 2.579600 5.037626 6.088028 6.822226 4.675816 6.377972 4.002666 5.012326 6.960426 8.236500 4.355122 7.512010 6.739520 5.525388 9.115629 8.795504 2.216064 1.104068 8.019444 8.771236 3.465313 7.537493 2.179541 7.667433 5.692769 10.182362 9.669505 4.470334 5.980799 1.793189 1.796840 0.000000 0.5132992 0.3272697 0.2033134 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= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9182 LenP2D= 30246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.25D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -801.490415935116 -801.491604212551 -0.001188277434 -801.683430487035 -0.191826274485 -801.724858745107 -0.041428258071 -801.810590441507 -0.085731696400 -801.813777255863 -0.003186814356 -801.814552366327 -0.000775110464 -801.814739684729 -0.000187318401 -801.814744949233 -0.000005264505 -801.814683858283 0.000061090951 -801.814683452291 0.000000405991 -801.814684171495 -0.000000719203 -801.814684238478 -0.000000066983 -801.814684250654 -0.000000012176 -801.814684252002 -0.000000001348 -801.814684252070 -0.000000000068 -801.814684252087 -0.000000000017 -801.814684252086 0.000000000001 -801.814684252 18 7.985135061432e+02 -4.544135182326e+03 1.604880067487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.69981298e-01 -2.52474704e-01 6.66673016e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022080090 0.039350389 -0.051018162 -0.008721123 0.000860834 -0.003826705 0.000943665 -0.008635481 -0.006655659 -0.014480726 -0.003901268 -0.001712249 -0.001453717 -0.013197494 0.000128115 0.009427504 0.011953283 0.002112451 0.010477180 0.009037947 -0.000571288 0.008532443 -0.010027183 0.000769485 -0.006922355 0.019185178 0.004292387 -0.010505856 0.006658779 -0.000527962 0.005952502 -0.009888806 0.000592963 0.006704694 0.008980613 0.002089841 0.011797981 0.007541135 0.001441489 0.003559920 -0.012308403 0.000089190 0.002219038 -0.012158372 -0.000069986 -0.012165223 0.003083251 -0.001226757 -0.011194393 0.003500330 -0.001254502 0.012924234 -0.034720632 0.049588353 0.017001918 0.004532099 -0.002019075 0.001156989 -0.002984346 -0.000234590 -0.002844583 0.001204006 -0.000327899 0.004251660 0.001491009 -0.000396370 -0.002900364 0.002103791 0.000386971 0.006567647 -0.000583971 0.000369636 -0.001880431 -0.004693521 -0.000530776 0.003698601 -0.002645797 -0.000067116 -0.003887103 -0.001584171 -0.000463071 -0.002576325 0.003767938 -0.000245583 0.006132094 -0.003300022 0.000487749 -0.005754873 0.003665952 0.002554765 -0.001214709 -0.000129449 0.005756482 -0.002971821 -0.000186122 -0.000288080 0.000205622 -0.005971495 0.000775953 0.051018162 0.011024079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.827576930964 -801.827649087853 -0.000072156889 -801.827648443024 0.000000644829 -801.827583656393 0.000064786631 -801.827583881559 -0.000000225166 -801.827583772714 0.000000108845 -801.827583968312 -0.000000195598 -801.827583972088 -0.000000003776 -801.827583972872 -0.000000000784 -801.827583972985 -0.000000000113 -801.827583972975 0.000000000010 -801.827583973 11 7.977866961025e+02 -4.516822518974e+03 1.591601534793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 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 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13248 0.85926 0.96526 0.87640 1.27640 1.06986 1.04353 0.43186 0.31483 0.33510 1.15918 0.83110 0.82587 0.73646 0.98361 1.04711 1.07980 0.17709 0.26982 0.34829 1.15909 0.83126 0.81720 0.77920 1.03058 0.94150 1.16971 0.24146 0.17368 0.52988 1.17430 0.81377 0.74771 0.47109 0.90516 0.91782 0.79302 -0.15279 -0.09723 0.22003 1.17434 0.81374 0.75074 0.48191 0.92131 0.91061 0.77415 -0.09039 -0.14600 0.21006 1.17433 0.81377 0.74869 0.49824 0.92265 0.90804 0.78013 -0.24191 -0.10626 0.22742 1.17431 0.81380 0.74856 0.47722 0.90005 0.91981 0.79544 -0.15587 -0.32587 0.22745 1.17421 0.81397 0.74189 0.37041 0.79264 0.92499 0.89351 -0.04492 0.03887 0.22380 1.17438 0.81384 0.76079 0.36312 0.92645 0.85412 0.78863 0.11122 0.03867 0.18128 1.17436 0.81398 0.75074 0.55445 0.94409 0.91661 0.75723 0.18583 0.03838 0.24890 1.17435 0.81398 0.75066 0.55381 0.91560 0.94503 0.75938 0.03547 0.18576 0.24822 1.17434 0.81402 0.74682 0.54740 0.92760 0.91759 0.78041 0.18414 0.08038 0.27054 1.17435 0.81401 0.74970 0.54580 0.92343 0.93010 0.76831 0.10393 0.15270 0.25499 1.17438 0.81412 0.75112 0.53520 0.90969 0.93663 0.76676 -0.00886 0.14612 0.25293 1.17441 0.81412 0.75441 0.53523 0.92507 0.92942 0.75010 0.06521 0.06455 0.24374 1.17440 0.81410 0.75354 0.53651 0.94022 0.91303 0.75498 0.14395 -0.01010 0.24560 1.17440 0.81412 0.75280 0.54332 0.92825 0.92452 0.75623 0.07004 0.07387 0.24304 1.17458 0.81420 0.79348 0.24027 0.88606 0.80192 0.77794 0.07251 0.09323 0.11306 1.17419 0.81433 0.72645 0.71496 0.87497 0.93300 0.92971 0.16499 0.22023 0.22425 0.52003 0.25188 0.51968 0.25021 0.51818 0.24547 0.52051 0.26721 0.49474 0.19651 0.51622 0.25481 0.51662 0.25586 0.51608 0.25331 0.51632 0.25219 0.46640 0.16823 0.50009 0.20320 0.50367 0.24114 0.50357 0.23654 0.51102 0.27535 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304986 -0.458334 -0.673561 0.207122 0.199545 0.274916 0.425103 0.070628 -0.012495 -0.384568 -0.382269 -0.443246 -0.417319 -0.278096 -0.256259 -0.266223 -0.280595 0.232740 -0.777070 0.228093 0.230111 0.236346 0.212284 0.308742 0.228977 0.227522 0.230608 0.231490 0.365364 0.296706 0.255194 0.259896 0.213634 0.00000 9.02245343e-02 -3.65981083e-01 7.92537929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2293 -0.9302 2.0144 2.2307 -89.5667 -101.8509 -118.9571 -6.8162 8.3831 3.6452 13.8915 1.6074 -15.4989 -6.8162 8.3831 3.6452 4.5310 -39.5939 -11.7190 -40.4371 -21.2657 18.1697 5.1190 -10.3189 3.7609 15.7698 -3548.3641 -2473.1087 -191.2350 -149.8636 16.5285 -253.9142 45.8747 -74.8095 11.7422 -1102.8680 -762.1211 -553.6145 47.2540 18.5591 -46.9952 0 -801.827584 8.713E-9 3.553E-5 10.3279862,1.195046,-11.5230322,-5.0676779,6.23262,2.7101408 C01 [X(C16H14N2O1)] 0.0902245 -0.3659811 0.7925379 @ 0.000056903 -0.000126733 0.000091309 -0.000052447 -0.000005235 -0.000029554 -0.000054602 0.000002265 -0.000021851 0.000018430 0.000000502 0.000019175 -0.000012757 0.000001002 -0.000017390 0.000008685 -0.000025484 -0.000046002 0.000008932 0.000045172 0.000013170 0.000059009 -0.000032235 0.000064586 -0.000103897 -0.000085822 0.000005549 0.000019600 -0.000006042 -0.000000234 -0.000001577 0.000013311 0.000007766 -0.000007595 0.000008756 0.000007243 0.000037294 -0.000021753 0.000005153 0.000003134 0.000002999 0.000001267 -0.000001671 0.000016947 0.000003036 -0.000005103 -0.000000510 0.000005323 0.000000283 -0.000017595 -0.000005277 -0.000045550 0.000131726 -0.000095341 0.000013348 -0.000091840 -0.000050016 0.000009680 -0.000008550 0.000003115 0.000003160 0.000003952 0.000005658 0.000004697 0.000026002 0.000012711 0.000031410 0.000014757 0.000006685 0.000000386 -0.000022666 -0.000016367 -0.000001605 0.000008797 0.000007800 -0.000000117 0.000009622 0.000003983 0.000008680 -0.000006672 0.000002383 0.000010306 -0.000002981 0.000002623 0.000043919 0.000050271 0.000013616 -0.000026640 0.000025640 -0.000019801 -0.000011555 0.000031149 -0.000008584 -0.000016031 0.000037069 0.000022070 0.000003289 0.000024179 0.000006195 236.18399999999986 AuxInfo=1/0/N:19,16,14,17,15,11,10,13,12,18,5,4,7,6,9,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7s8;s4;s5;s6;s7;s10;s12s14;s11;s13s16;s1s2;s18;s10;s11;s12;s13;s2;s14;s15;s16;s17;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000259310 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,14,17,15,11,10,13,12,18,5,4,7,6,9,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7s8;s4;s5;s6;s7;s10;s12s14;s11;s13s16;s1s2;s18;s10;s11;s12;s13;s2;s14;s15;s16;s17;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19270.inp" -scrdir="/scratch/" chk=000259310-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 000259310 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000049 0.039046 0.008745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.714870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.6066724327 218 512 218 66 66 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 33 33 33 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,14,17,15,11,10,13,12,18,5,4,7,6,9,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7s8;s4;s5;s6;s7;s10;s12s14;s11;s13s16;s1s2;s18;s10;s11;s12;s13;s2;s14;s15;s16;s17;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348214 0.000000 2.718338 2.898910 0.000000 5.446886 3.773318 4.299920 0.000000 5.567908 4.306755 3.785236 1.464947 0.000000 4.311868 2.447929 3.765865 1.442334 2.503820 0.000000 4.617533 3.819063 2.475989 2.512672 1.440073 2.876844 0.000000 3.040214 1.440351 2.431539 2.507773 2.880736 1.451763 2.478048 0.000000 3.224687 2.498057 1.386464 2.914639 2.525886 2.495455 1.469573 1.408315 0.000000 6.706906 4.900246 5.724779 1.426091 2.534626 2.466324 3.833033 3.797987 4.339758 0.000000 6.915591 5.731657 4.933822 2.530716 1.428722 3.826612 2.462298 4.308142 3.815484 2.987839 0.000000 4.833239 2.833141 4.946419 2.473134 3.808106 1.434482 4.309387 2.516026 3.805010 2.811135 5.002405 0.000000 5.371098 5.012909 2.896722 3.811357 2.470729 4.305413 1.429565 3.788012 2.518912 5.003413 2.806663 5.736560 0.000000 7.043229 5.092985 6.541284 2.472549 3.822451 2.858236 4.984228 4.308901 5.188371 1.402387 4.389972 2.442921 6.259499 0.000000 6.214325 4.224271 6.208960 2.856126 4.320242 2.473214 5.173493 3.801534 4.968279 2.439041 5.232266 1.400947 6.565958 1.420749 0.000000 7.424079 6.566377 5.147252 3.818522 2.473238 4.976565 2.851489 5.158101 4.319689 4.387570 1.400496 6.256944 2.437722 5.789280 6.597841 0.000000 6.745933 6.263552 4.293728 4.324616 2.860445 5.171986 2.470898 4.948724 3.809947 5.235701 2.440239 6.569035 1.400272 6.603253 7.176847 1.420789 0.000000 1.277826 1.384473 3.072932 5.016695 5.402023 3.714225 4.670983 2.571040 3.226447 6.179333 6.816250 4.007763 5.662192 6.349528 5.394784 7.509530 7.008440 0.000000 2.443135 2.459033 4.456177 6.195539 6.746429 4.804496 6.104962 3.868843 4.664316 7.220011 8.170622 4.732731 7.118125 7.161705 6.020815 8.928135 8.461366 1.525596 0.000000 7.605599 5.885516 6.366686 2.186609 2.771804 3.461933 4.200753 4.688030 4.999381 1.093867 2.658760 3.904690 5.147264 2.148887 3.421475 3.996775 5.080751 7.156703 8.253301 0.000000 7.727588 6.354544 5.911775 2.762499 2.187635 4.192673 3.457701 4.965182 4.706257 2.654508 1.093503 5.144486 3.899941 3.996284 5.075536 2.147937 3.422439 7.524053 8.811678 1.962032 0.000000 4.388844 2.498403 5.072121 3.467788 4.691291 2.195387 4.948635 2.751943 4.148833 3.904507 5.970367 1.095234 6.356997 3.427256 2.152767 7.161287 7.328597 3.442544 3.910475 4.997532 6.192510 0.000000 5.098039 5.171821 2.574465 4.704008 3.470200 4.956964 2.198230 4.151271 2.754838 5.978940 3.901017 6.369634 1.095118 7.173060 7.337152 3.418072 2.142871 5.574945 7.011176 6.200029 4.993993 6.849529 0.000000 3.218314 1.024206 3.783895 3.957637 4.722521 2.596771 4.464779 2.075889 3.280265 4.882237 6.115662 2.568220 5.730001 4.856641 3.857642 7.067682 6.904925 2.042581 2.512573 5.910425 6.613677 2.094394 5.980254 0.000000 8.114115 6.157412 7.620199 3.461028 4.703045 3.953251 5.958329 5.403725 6.258337 2.170267 5.034676 3.435687 7.169068 1.095031 2.187809 6.415842 7.372666 7.404104 8.151305 2.471615 4.433501 4.329615 8.127568 5.862596 0.000000 6.805308 4.855243 7.111349 3.951487 5.415181 3.463007 6.239194 4.680988 5.934337 3.432418 6.304313 2.167034 7.641056 2.186368 1.095664 7.678066 8.270368 5.909922 6.306893 4.323690 6.086340 2.473871 8.384335 4.355159 2.522393 0.000000 8.511023 7.640931 6.216508 4.696821 3.461598 5.950116 3.946730 6.227252 5.414692 5.029510 2.167726 7.165853 3.431148 6.413507 7.366036 1.095265 2.186733 8.601952 10.016126 4.430080 2.469640 8.116250 4.319231 8.110129 6.900471 8.421727 0.000000 7.438459 7.174751 4.932780 5.419293 3.955435 6.237912 3.460468 5.916945 4.685443 6.307007 3.433673 7.644367 2.168012 7.683001 8.270355 2.188040 1.095125 7.813603 9.267975 6.090252 4.325089 8.375630 2.461672 7.857696 8.427721 9.363307 2.523433 0.000000 1.773407 2.666714 1.035125 4.876253 4.574769 4.088173 3.352776 2.662956 2.074432 6.275938 5.801890 5.066150 3.841717 6.934766 6.411432 6.084882 5.240837 2.381684 3.728444 7.017356 6.741838 4.976515 3.445382 3.619191 8.027593 7.214829 7.159969 5.854268 0.000000 3.528617 3.906092 1.015953 4.876062 4.080168 4.574441 2.655447 3.343356 2.083889 6.290649 5.008755 5.841573 2.536153 7.241082 7.045283 4.940870 3.871188 4.026901 5.360693 6.802164 6.058414 6.044526 1.887791 4.761923 8.295592 7.992630 5.951029 4.321881 1.761893 0.000000 2.799088 3.141338 4.594401 6.903005 7.305982 5.573989 6.522941 4.494043 5.064146 8.001013 8.704966 5.645149 7.396402 8.034045 6.949495 9.351182 8.764831 2.159086 1.104258 9.000435 9.413314 4.893106 7.162363 3.221725 9.039415 7.274824 10.440080 9.494042 3.844052 5.380033 0.000000 2.699895 3.227503 5.140692 6.823741 7.416649 5.416112 6.787795 4.558452 5.362250 7.798615 8.841234 5.218900 7.787511 7.657698 6.452267 9.606791 9.134069 2.148870 1.102928 8.846938 9.467322 4.301546 7.652289 3.350415 8.615698 6.635768 10.694107 9.929324 4.302350 6.030862 1.776727 0.000000 3.366816 2.579601 5.037625 6.088029 6.822227 4.675817 6.377973 4.002666 5.012327 6.960427 8.236500 4.355122 7.512010 6.739520 5.525388 9.115630 8.795504 2.216064 1.104068 8.019444 8.771236 3.465314 7.537494 2.179542 7.667434 5.692770 10.182363 9.669506 4.470334 5.980799 1.793188 1.796840 0.000000 C16H14N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,14,17,15,11,10,13,12,18,5,4,7,6,9,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7s8;s4;s5;s6;s7;s10;s12s14;s11;s13s16;s1s2;s18;s10;s11;s12;s13;s2;s14;s15;s16;s17;s3;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5132992 0.3272697 0.2033134 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= 10153 NPrTT= 52444 LenC2= 9182 LenP2D= 30246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.25D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -801.513293427402 -801.464547669963 0.048745757439 -801.682384981186 -0.217837311223 -801.756355349281 -0.073970368096 -801.822480637772 -0.066125288491 -801.826685676519 -0.004205038746 -801.827363820160 -0.000678143641 -801.827571948871 -0.000208128711 -801.827583069021 -0.000011120150 -801.827500679889 0.000082389131 -801.827500214638 0.000000465251 -801.827501190123 -0.000000975484 -801.827501337615 -0.000000147493 -801.827501379424 -0.000000041809 -801.827501383496 -0.000000004072 -801.827501383657 -0.000000000161 -801.827501383669 -0.000000000013 -801.827501383704 -0.000000000035 -801.827501384 18 7.977872809287e+02 -4.516823713415e+03 1.591602258670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 9.52D+02 1.57D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.65D+02 2.21D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 1.01D+00 7.83D-02. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 3.74D-04 1.08D-03. 76 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 6.47D-08 2.66D-05. 12 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.16D-11 3.61D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 7.62D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.793 16.986 269.524 0.685 -0.431 84.550 539.215 39.621 626.238 9.309 -7.751 141.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2441.400S 2018-02-21T05:56:42.000+01:00 -18.74065 -14.04661 -13.99368 -10.01266 -9.95445 -9.94067 -9.92215 -9.92128 -9.92122 -9.91585 -9.91134 -9.91046 -9.90971 -9.90897 -9.90767 -9.90685 -9.90512 -9.90502 -9.90252 -0.95365 -0.86712 -0.83474 -0.79380 -0.77019 -0.72470 -0.70488 -0.68963 -0.67375 -0.65608 -0.64560 -0.58660 -0.57311 -0.55666 -0.53951 -0.52326 -0.50364 -0.49025 -0.47216 -0.45485 -0.44839 -0.43080 -0.42426 -0.40824 -0.40644 -0.39674 -0.38247 -0.37951 -0.37745 -0.37382 -0.36316 -0.36117 -0.35149 -0.33142 -0.32646 -0.32271 -0.31999 -0.29972 -0.29748 -0.29251 -0.25968 -0.25728 -0.23282 -0.22496 -0.21364 -0.20275 -0.16298 -0.06787 -0.06462 -0.03715 -0.02053 -0.00458 0.03507 0.05552 0.06447 0.08558 0.09384 0.09768 0.10829 0.11883 0.12837 0.12950 0.13574 0.14277 0.14434 0.15409 0.16107 0.16679 0.17623 0.17940 0.19357 0.20104 0.20434 0.21211 0.21446 0.22972 0.23789 0.24376 0.24804 0.25497 0.25730 0.26140 0.26306 0.26557 0.28010 0.28482 0.29315 0.29736 0.31305 0.31635 0.32183 0.32440 0.32835 0.33751 0.35200 0.35557 0.35787 0.36771 0.37098 0.37406 0.37742 0.37881 0.38394 0.38652 0.38992 0.39590 0.40854 0.41526 0.41716 0.42269 0.42936 0.43830 0.44703 0.45210 0.45930 0.47061 0.48214 0.49253 0.49339 0.50571 0.52594 0.53602 0.55016 0.55626 0.56907 0.58018 0.59182 0.60292 0.61478 0.62435 0.62728 0.63472 0.63877 0.64883 0.66486 0.67844 0.69687 0.71490 0.75381 0.79156 0.79835 0.81504 0.82185 0.83628 0.84758 0.85861 0.91123 0.92767 0.94354 0.95574 0.96050 0.97428 0.98976 0.99184 0.99517 1.00386 1.01255 1.03967 1.05121 1.06882 1.09451 1.10601 1.12410 1.15381 1.17046 1.17957 1.19191 1.21563 1.22138 1.22545 1.24574 1.27689 1.29148 1.29433 1.40631 1.43922 1.45291 1.48092 1.51809 1.66356 22.25220 22.40400 22.46173 22.49959 22.56626 22.59225 22.59960 22.61845 22.63256 22.67511 22.68932 22.71583 22.75929 22.77774 22.78676 22.81748 31.48823 31.52467 41.54284 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304936 -0.458177 -0.673548 0.207139 0.199730 0.274774 0.425236 0.070337 -0.012286 -0.384559 -0.382346 -0.443244 -0.417329 -0.278086 -0.256261 -0.266269 -0.280627 0.232577 -0.777043 0.228068 0.230095 0.236369 0.212286 0.308757 0.228969 0.227511 0.230610 0.231480 0.365356 0.296705 0.255187 0.259902 0.213624 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 O N N C C C C C C C C C C C C C C C C -0.304936 -0.149421 -0.011488 0.207139 0.199730 0.274774 0.425236 0.070337 -0.012286 -0.156491 -0.152251 -0.206874 -0.205043 -0.049117 -0.028750 -0.035659 -0.049148 0.232577 -0.048330 0.00000 3.31871557e-02 3.96195741e-01 -7.82426384e-01 2.78793068e+02 1.69860770e+01 2.69524346e+02 6.84633010e-01 -4.30789748e-01 8.45503847e+01 -6.0934 -0.0002 0.0002 0.0004 1.7236 6.9855 51.6302 62.7625 74.7441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6137 62.7544 74.7415 89.0782 101.1510 121.6686 158.6234 209.0877 245.4275 276.1985 296.7521 319.8304 367.4109 372.6107 401.6079 409.1409 429.3588 442.8188 466.5464 489.1747 541.4757 558.9551 572.0241 576.9717 599.7977 615.5450 646.4907 661.6559 682.3742 701.7703 729.9179 761.4099 765.9247 770.4751 783.4167 807.0669 862.2599 875.8604 901.7004 921.2180 947.5030 950.7063 979.3996 986.0371 990.3619 991.1482 1028.3245 1039.7917 1049.0886 1061.9149 1105.8821 1129.7093 1165.7985 1177.1094 1185.7891 1203.4145 1252.6889 1275.8567 1287.2681 1301.9406 1340.1147 1382.5905 1389.5042 1396.8904 1418.9053 1438.6022 1443.1189 1448.3609 1463.0321 1468.6221 1490.8024 1499.8125 1532.5915 1572.6810 1582.0779 1613.4907 1615.5974 1624.3048 1662.7110 2994.3599 3090.8047 3103.4980 3122.9953 3124.1423 3134.8403 3137.9251 3147.8913 3155.2507 3165.0486 3170.8502 3262.6959 3493.6457 3639.5237 4.1312 3.3095 1.6228 2.8891 2.5027 4.0998 4.6717 4.8992 4.6993 4.5472 5.0276 4.6480 4.3120 4.0010 1.8068 5.0062 5.0224 3.4273 1.7504 4.7475 3.6700 4.3459 3.2490 3.6605 3.7413 6.5156 1.6903 4.2320 2.7734 4.6681 2.2680 1.6476 1.4895 1.5885 2.5322 1.6291 1.4300 4.3399 3.4061 3.9978 1.4912 1.3962 1.3828 1.3417 4.6709 2.5021 2.9553 1.6222 2.0895 2.1160 2.4946 2.0535 1.6936 1.1401 1.1422 1.6618 1.5207 2.0308 2.3094 2.1135 2.3323 4.1203 1.2284 6.1981 4.2992 2.5118 2.7918 1.0588 3.1368 1.1547 2.4005 2.6729 3.6875 3.4409 7.0623 5.4778 6.0237 5.4911 1.3546 1.0364 1.0994 1.0991 1.0846 1.0851 1.0881 1.0891 1.0946 1.0939 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