Gaussian 09 GINC-KIMIK2024 CBGUSER 000268429 EM64L-G09RevD.01 1-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 224.1319999999999 0 1 AuxInfo=1/0/N:10,16,12,17,14,15,9,11,8,13,7,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,11.2,12.2,13.2/rA:29OOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s8;s9;s10;s10;s11;s12;s12;s2;s14;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15593.inp" -scrdir="/scratch/" chk=000268429.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 8 11 9 25 12 27 8 13 14 14 15 13 17 16 17 10 18 10 11 19 20 21 12 22 23 24 15 26 16 28 29 1.4378 1.4531 1.4366 0.98 1.4304 0.9801 1.4792 1.405 1.4375 1.3345 1.4091 1.3666 1.358 1.3501 1.3812 1.537 1.119 1.5355 1.5524 1.1083 1.111 1.1048 1.5353 1.1106 1.1069 1.1046 1.4492 1.0923 1.4088 1.0971 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 8 8 13 14 13 16 1 1 1 4 4 10 2 2 2 10 10 11 8 8 8 9 9 20 1 1 1 9 9 12 3 3 3 11 11 23 4 4 6 4 4 5 5 5 13 7 7 15 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 25 27 13 14 14 15 17 17 4 10 18 10 18 18 10 11 19 11 19 19 9 20 21 20 21 21 9 12 22 12 22 22 11 23 24 23 24 24 6 15 15 5 26 26 13 16 16 15 28 28 7 29 29 110.7887 110.7715 110.61 125.6018 128.222 105.7516 106.1358 113.6693 119.1959 107.8243 106.7372 104.4613 111.7578 109.2902 116.1796 105.7426 108.9344 109.2863 105.4701 113.8756 113.1619 105.4413 112.9626 110.8259 110.4378 111.5809 105.7156 106.9758 104.9286 106.7713 113.708 111.4166 112.4228 108.719 103.9097 111.3708 112.5126 111.282 108.8385 130.1627 105.9459 123.8722 112.6026 120.7023 126.6852 109.5495 133.4747 116.9754 119.5991 118.3364 122.0645 126.6857 117.14 116.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 25 25 25 27 27 27 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 1 1 1 4 4 4 18 18 18 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 1 1 1 9 9 9 22 22 22 4 4 6 6 5 5 13 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 4 10 18 9 12 22 10 11 19 11 23 24 1 10 18 1 10 18 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 29 15 28 6 29 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 21 1 12 22 1 12 22 1 12 22 3 23 24 3 23 24 3 23 24 5 16 5 16 7 28 7 28 -98.4643 21.7537 145.3498 -13.872 -134.9676 105.5174 -161.098 85.9671 -38.13 80.8258 -159.1476 -42.1388 -100.2895 142.7076 12.6935 71.1443 -45.8587 -175.8728 -7.4229 174.1544 179.5607 1.1381 -174.0037 7.0632 -1.2328 179.8341 0.7537 179.6097 0.0071 -179.7414 -178.7434 -0.5701 0.2747 -179.7564 -0.1978 179.76 0.1043 -179.8649 -20.5499 -141.2456 100.3361 97.1074 -23.5883 -142.0066 -136.5532 102.7511 -15.6672 -103.2624 19.0721 136.3461 12.067 134.4015 -108.3245 136.7344 -100.9311 16.3429 113.4325 -131.212 -2.9148 0.3184 115.674 -116.0289 -124.7944 -9.4389 118.8582 -174.6531 70.815 -51.6351 68.7892 -45.7426 -168.1928 -58.9904 -173.5223 64.0276 -0.7518 179.0435 -179.3 0.4952 179.6569 -0.2993 -0.0772 179.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7203 LenP2D= 24187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.68D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00338 0.00373 0.00835 0.00926 0.01080 0.01178 0.01681 0.01734 0.01952 0.02059 0.02103 0.02149 0.02174 0.03063 0.03407 0.03707 0.04289 0.04709 0.04893 0.04989 0.05465 0.05571 0.05849 0.05963 0.06763 0.07063 0.07370 0.07926 0.08474 0.09451 0.11206 0.13156 0.13981 0.14911 0.15853 0.16001 0.16053 0.16545 0.16715 0.18829 0.19117 0.21356 0.22349 0.23238 0.23390 0.24140 0.24767 0.25331 0.26565 0.27110 0.28879 0.30119 0.32054 0.32116 0.32625 0.32752 0.32837 0.33017 0.33176 0.33342 0.33992 0.34341 0.34385 0.34711 0.36086 0.37267 0.37663 0.39628 0.40181 0.42119 0.42861 0.43840 0.45851 0.48592 0.49580 0.51389 0.51763 0.52934 0.55404 0.77466 RFO step: Lambda=-1.19630598D-06. 1 2 3 0.00148534 0.00000137 0.00000000 0.00018705 0.00018705 0.00018705 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.78407 2.80944 2.78728 1.87069 2.78591 1.87028 2.78525 2.64591 2.67113 2.53941 2.67089 2.55961 2.58679 2.58697 2.59633 2.91807 2.08203 2.92240 2.94549 2.08920 2.08064 2.08295 2.90220 2.09807 2.08346 2.09155 2.71176 2.06021 2.66614 2.06863 2.06620 1.90572 1.90030 1.90926 2.16543 2.26555 1.84891 1.82123 1.96479 2.06165 1.95363 1.82913 1.84577 1.99563 1.83996 1.99663 1.88727 1.95883 1.90657 1.82594 1.95388 1.93050 1.84495 1.98061 1.88983 1.93680 1.91755 1.89303 1.87083 1.87699 1.89850 1.97848 1.90905 1.92745 1.91094 1.84362 1.95724 1.92990 1.92594 1.89471 2.24006 1.84597 2.19698 1.98246 2.10816 2.19248 1.92618 2.33222 2.02477 2.09506 2.04803 2.14010 2.22308 2.03217 2.02793 -1.69070 0.48174 2.59761 -0.26693 -2.39996 1.79549 -2.98613 1.29197 -0.85571 1.45084 -2.75388 -0.69304 -1.66040 2.54626 0.33805 1.38135 -0.69518 -2.90338 -0.09204 3.06836 3.12927 0.00648 -3.06224 0.09311 -0.00663 -3.13446 0.00363 3.13068 0.00074 -3.13350 -3.12700 -0.00774 0.00153 -3.13992 -0.00455 3.13589 0.00447 -3.13726 -0.50694 -2.63340 1.54714 1.63858 -0.48788 -2.59053 -2.52028 1.63644 -0.46620 -1.74829 0.40612 2.49950 0.34250 2.49691 -1.69289 2.43380 -1.69497 0.39841 1.98382 -2.23098 -0.07173 -0.05831 2.01007 -2.11386 -2.16521 -0.09682 2.06243 -3.08501 1.17384 -0.92265 1.13335 -0.89098 -2.98747 -1.01580 -3.04014 1.14656 -0.00467 3.13100 -3.12807 0.00761 3.13310 -0.00727 -0.00082 -3.14119 -0.00015 -0.00003 0.00010 -0.00009 0.00003 -0.00005 0.00001 -0.00004 -0.00006 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00005 -0.00005 -0.00006 0.00015 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00016 -0.00001 0.00008 -0.00012 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00004 -0.00008 0.00005 0.00000 -0.00004 0.00011 -0.00007 -0.00008 0.00002 0.00005 0.00000 0.00005 -0.00001 -0.00005 0.00005 -0.00003 0.00004 -0.00006 0.00001 0.00007 -0.00006 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00012 0.00006 0.00007 -0.00005 -0.00012 -0.00010 0.00003 0.00008 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00006 0.00001 0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00002 -0.00007 -0.00003 -0.00001 -0.00006 -0.00002 0.00000 -0.00008 -0.00005 -0.00009 0.00000 0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00010 -0.00002 0.00009 -0.00006 0.00023 -0.00005 -0.00009 0.00005 -0.00010 -0.00004 -0.00004 -0.00008 0.00003 -0.00006 -0.00011 0.00020 -0.00005 0.00009 -0.00016 -0.00001 -0.00008 0.00014 -0.00005 -0.00010 -0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00113 0.00049 0.00022 -0.00010 0.00007 -0.00001 -0.00008 -0.00003 0.00005 -0.00002 -0.00056 0.00023 -0.00022 0.00028 0.00028 0.00023 0.00021 -0.00007 -0.00094 0.00015 0.00040 -0.00032 0.00022 0.00005 0.00019 0.00020 -0.00035 -0.00105 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0.00005 0.00005 0.00008 -0.00006 0.00003 0.00010 0.00028 -0.00005 -0.00005 0.00019 -0.00002 0.00003 -0.00009 -0.00011 0.00003 0.00006 -0.00001 -0.00008 -0.00002 0.00001 0.00000 -0.00001 -0.00037 -0.00042 -0.00022 0.00015 -0.00015 0.00004 0.00005 0.00004 -0.00010 0.00036 0.00034 -0.00013 -0.00015 -0.00038 0.00000 0.00022 0.00017 0.00004 0.00007 -0.00019 -0.00030 -0.00020 -0.00002 0.00022 -0.00005 -0.00005 0.00011 0.00020 0.00025 0.00020 -0.00015 -0.00029 -0.00016 -0.00056 0.00024 -0.00025 0.00019 0.00032 0.00008 0.00002 0.00005 -0.00006 -0.00010 0.00042 -0.00030 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00004 0.00003 0.00006 -0.00009 0.00022 0.00047 0.00057 -0.00103 -0.00109 -0.00115 0.00044 0.00013 0.00037 0.00247 0.00254 0.00264 0.00018 -0.00042 -0.00002 0.00082 0.00022 0.00063 0.00024 0.00006 -0.00026 -0.00044 -0.00012 -0.00172 0.00044 -0.00116 -0.00023 0.00146 -0.00007 0.00027 -0.00016 0.00005 0.00015 -0.00030 0.00017 -0.00004 -0.00027 0.00018 0.00029 0.00051 0.00023 0.00088 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2.06863 2.06617 1.90551 1.90037 1.90926 2.16549 2.26548 1.84894 1.82121 1.96480 2.06161 1.95386 1.82918 1.84579 1.99527 1.83991 1.99678 1.88748 1.95892 1.90673 1.82595 1.95353 1.93037 1.84500 1.98065 1.88994 1.93676 1.91755 1.89289 1.87083 1.87742 1.89860 1.97844 1.90869 1.92735 1.91048 1.84366 1.95718 1.93000 1.92630 1.89472 2.24013 1.84594 2.19696 1.98245 2.10848 2.19220 1.92621 2.33217 2.02478 2.09508 2.04800 2.14011 2.22311 2.03219 2.02789 -1.68946 0.48270 2.59878 -0.26874 -2.40195 1.79331 -2.98426 1.29365 -0.85403 1.45304 -2.75179 -0.69093 -1.66071 2.54596 0.33785 1.38128 -0.69524 -2.90335 -0.09198 3.06813 3.12914 0.00608 -3.06218 0.09110 -0.00636 -3.13626 0.00362 3.13287 0.00047 -3.13354 -3.12727 -0.00768 0.00157 -3.14011 -0.00437 3.13582 0.00431 -3.13719 -0.50670 -2.63317 1.54746 1.63893 -0.48754 -2.59010 -2.52017 1.63655 -0.46601 -1.74983 0.40463 2.49780 0.34117 2.49564 -1.69437 2.43213 -1.69659 0.39659 1.98601 -2.22829 -0.06946 -0.05643 2.01246 -2.11190 -2.16285 -0.09396 2.06487 -3.08563 1.17338 -0.92342 1.13248 -0.89170 -2.98850 -1.01611 -3.04028 1.14610 -0.00425 3.13124 -3.12791 0.00758 3.13277 -0.00734 -0.00091 -3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000044 0.005438 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.083780e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 8 11 9 25 12 27 8 13 14 14 15 13 17 16 17 10 18 10 11 19 20 21 12 22 23 24 15 26 16 28 29 1.4733 1.4867 1.475 0.9899 1.4742 0.9897 1.4739 1.4002 1.4135 1.3438 1.4134 1.3545 1.3689 1.369 1.3739 1.5442 1.1018 1.5465 1.5587 1.1056 1.101 1.1023 1.5358 1.1103 1.1025 1.1068 1.435 1.0902 1.4109 1.0947 1.0934 -DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 8 9 12 8 8 13 14 13 16 1 1 1 4 4 10 2 2 2 10 10 11 8 8 8 9 9 20 1 1 1 9 9 12 3 3 3 11 11 23 4 4 6 4 4 5 5 5 13 7 7 15 6 6 7 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 25 27 13 14 14 15 17 17 4 10 18 10 18 18 10 11 19 11 19 19 9 20 21 20 21 21 9 12 22 12 22 22 11 23 24 23 24 24 6 15 15 5 26 26 13 16 16 15 28 28 7 29 29 109.1897 108.879 109.3923 124.0702 129.8064 105.9345 104.3491 112.5742 118.124 111.9345 104.8013 105.755 114.3413 105.4222 114.3986 108.1326 112.2325 109.2387 104.6186 111.9491 110.6097 105.7078 113.4805 108.2795 110.9707 109.8677 108.4629 107.1905 107.5437 108.7762 113.3585 109.3806 110.4346 109.489 105.6315 112.1417 110.5753 110.3482 108.5588 128.3462 105.7665 125.8779 113.5865 120.7885 125.6197 110.3619 133.6262 116.0108 120.038 117.3435 122.6184 127.3732 116.4347 116.1921 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 25 25 25 27 27 27 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 1 1 1 4 4 4 18 18 18 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 1 1 1 9 9 9 22 22 22 4 4 6 6 5 5 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 4 10 18 9 12 22 10 11 19 11 23 24 1 10 18 1 10 18 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 29 15 28 6 29 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 21 1 12 22 1 12 22 1 12 22 3 23 24 3 23 24 3 23 24 5 16 5 16 7 28 7 -96.8699 27.6014 148.8322 -15.2942 -137.5074 102.8738 -171.0926 74.0247 -49.0285 83.1272 -157.786 -39.7084 -95.1337 145.89 19.369 79.1457 -39.8307 -166.3516 -5.2735 175.8039 179.294 0.3714 -175.4537 5.3347 -0.3797 -179.5912 0.2078 179.3746 0.0422 -179.5366 -179.1636 -0.4433 0.0877 -179.9043 -0.2606 179.6731 0.2563 -179.7516 -29.0456 -150.8828 88.6447 93.8835 -27.9537 -148.4262 -144.4015 93.7614 -26.7112 -100.1694 23.2692 143.2109 19.6241 143.0627 -96.9956 139.4467 -97.1147 22.827 113.6646 -127.8257 -4.1097 -3.3409 115.1688 -121.1152 -124.0574 -5.5477 118.1683 -176.7582 67.256 -52.8637 64.9363 -51.0495 -171.1692 -58.2013 -174.1871 65.6932 -0.2678 179.393 -179.225 0.4358 179.5136 -0.4164 -0.047 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 224.1319999999999 AuxInfo=1/0/N:10,16,12,17,14,15,9,11,8,13,7,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,11.2,12.2,13.2/rA:29OOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s8;s9;s10;s10;s11;s12;s12;s2;s14;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.353769 0.000000 3.633862 3.768228 0.000000 2.357376 3.492854 5.600625 0.000000 4.264743 4.292077 6.939019 2.306946 0.000000 3.914074 5.976880 7.541357 2.513638 3.641307 0.000000 5.910739 7.463496 9.402711 4.114772 3.754669 2.448066 0.000000 1.437809 3.239814 4.674497 1.479166 3.731971 3.154832 5.259027 0.000000 2.416403 1.436593 3.052673 3.286579 4.791582 5.537504 7.399076 2.444733 0.000000 2.387983 2.370324 4.381819 2.497149 4.378558 4.462776 6.457272 1.536992 1.535471 0.000000 1.453146 2.433354 2.410902 3.190954 4.706063 5.217550 7.054679 2.379505 1.552437 2.457514 0.000000 2.370255 3.645177 1.430363 4.565968 6.184403 6.268653 8.243796 3.520026 2.585282 3.552623 1.535257 0.000000 3.351077 4.870149 6.825813 1.405042 2.335087 1.366561 2.735555 2.565506 4.674221 3.762504 4.429516 5.693590 0.000000 3.168340 3.065219 5.741084 1.437485 1.334547 3.613701 4.517309 2.624003 3.459508 3.114680 3.478061 4.991850 2.266513 0.000000 4.364220 5.234349 7.546484 2.278868 1.409134 2.485026 2.384600 3.717658 5.411106 4.700201 5.194207 6.572365 1.449232 2.193614 0.000000 5.581827 6.638748 8.858962 3.593804 2.588844 2.852497 1.350081 4.957263 6.801098 6.018330 6.519691 7.835839 2.436641 3.587281 1.408796 0.000000 5.174126 7.136733 8.784711 3.648383 4.103265 1.357953 1.381248 4.484964 6.820783 5.764788 6.461096 7.523428 2.280682 4.472182 2.719766 2.355812 0.000000 2.030523 4.302991 5.348435 2.129244 4.419034 2.743044 5.109243 1.118999 3.362772 2.265412 3.229231 4.060217 2.679197 3.502573 4.060008 5.099551 4.095148 0.000000 3.225994 2.084205 2.778371 4.341250 5.881556 6.483290 8.444749 3.337138 1.108308 2.227916 2.234260 2.641551 5.710702 4.551137 6.501730 7.886652 7.798125 4.083250 0.000000 3.290132 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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 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13235 0.85935 0.94501 0.90225 1.06739 1.20558 1.16027 0.24551 0.38199 0.33831 1.13227 0.85955 0.93877 0.90824 1.13367 1.00968 1.32508 0.37765 0.26593 0.51612 1.13229 0.85957 0.94286 0.89171 1.14585 1.22888 1.08814 0.40043 0.44155 0.29957 1.15927 0.83091 0.83303 0.71532 0.98039 0.99009 1.09855 0.09535 0.10065 0.37680 1.15982 0.83025 0.88992 0.77381 0.90932 1.07918 0.91680 -0.04395 0.26289 0.27969 1.15975 0.83034 0.88875 0.72564 0.97638 1.03567 0.91635 0.00830 0.18672 0.29272 1.15977 0.83036 0.89240 0.72405 1.14323 0.91801 0.86208 0.29451 -0.05441 0.23526 1.17448 0.81403 0.75445 0.56710 0.80682 0.92271 0.79712 0.02980 0.18187 0.05030 1.17444 0.81409 0.74952 0.55226 0.94534 0.72509 0.88601 0.20782 0.00373 0.08576 1.17423 0.81415 0.72626 0.64539 0.86457 0.92774 0.90004 0.08941 0.20430 0.15177 1.17448 0.81391 0.75457 0.52863 0.77724 0.85684 0.91786 0.00416 0.10110 0.10668 1.17439 0.81417 0.74689 0.63117 0.76719 0.86342 0.96762 0.07173 0.10002 0.28680 1.17430 0.81411 0.76897 0.27556 0.84135 0.90194 0.83718 -0.01614 0.06521 0.19499 1.17450 0.81408 0.78746 0.46597 0.95244 0.80566 0.78626 0.10882 0.12806 0.18495 1.17432 0.81401 0.76340 0.37447 0.92623 0.84476 0.83885 -0.07790 0.12354 0.19652 1.17441 0.81409 0.76943 0.52160 0.91628 0.88857 0.78104 0.17101 0.09856 0.18732 1.17447 0.81426 0.78261 0.47830 0.85271 0.92044 0.77763 0.18500 0.16311 0.20368 0.50523 0.21108 0.51509 0.22155 0.50181 0.22129 0.51037 0.24135 0.51335 0.24358 0.51381 0.26166 0.51493 0.25341 0.48826 0.15246 0.49996 0.16733 0.49225 0.15946 0.51181 0.22755 0.51070 0.24402 -6.1125 -0.5189 -0.9580 6.2089 -105.1384 -103.4434 -92.0176 4.1896 -5.3715 -1.3262 -4.9386 -3.2436 8.1822 4.1896 -5.3715 -1.3262 -23.9061 -12.8813 28.3708 -8.4596 -45.3302 25.5707 -23.7793 -3.2082 6.2354 1.5065 -5509.8201 -852.8039 -445.1024 -14.8491 -281.5311 17.7263 8.5210 -149.4721 1.8801 -828.7750 -751.2367 -229.0741 -45.5111 -49.3909 -42.8161 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 0 224.1319999999999 AuxInfo=1/0/N:10,16,12,17,14,15,9,11,8,13,7,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,11.2,12.2,13.2/rA:29OOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s8;s9;s10;s10;s11;s12;s12;s2;s14;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460033 0.000000 3.742204 3.780932 0.000000 2.442361 3.524708 5.704912 0.000000 4.419862 4.334272 7.115217 2.307349 0.000000 3.809470 5.968371 7.537261 2.479576 3.642822 0.000000 5.891292 7.504557 9.474189 4.105764 3.782696 2.458591 0.000000 1.473268 3.283890 4.769105 1.473888 3.736104 3.072067 5.213019 0.000000 2.451425 1.474966 3.048511 3.301067 4.833154 5.482267 7.396819 2.463546 0.000000 2.391103 2.446804 4.379913 2.536333 4.432263 4.441945 6.484937 1.544177 1.546466 0.000000 1.486690 2.518880 2.458195 3.257697 4.856468 5.141763 7.061166 2.412603 1.558684 2.457188 0.000000 2.438309 3.693539 1.474238 4.669423 6.360023 6.239640 8.288533 3.606783 2.585791 3.544636 1.535780 0.000000 3.374128 4.900173 6.910328 1.400157 2.338434 1.354489 2.727438 2.538692 4.676529 3.795541 4.456978 5.766271 0.000000 3.326819 3.106879 5.908360 1.413502 1.343798 3.573889 4.517975 2.614924 3.494798 3.147057 3.632430 5.160234 2.246134 0.000000 4.433310 5.264139 7.664447 2.260875 1.413375 2.484373 2.407949 3.688235 5.420501 4.733808 5.265315 6.680618 1.435001 2.178261 0.000000 5.615395 6.672777 8.964459 3.572881 2.596108 2.852642 1.368963 4.915596 6.805607 6.048387 6.568066 7.922918 2.413602 3.576920 1.410860 0.000000 5.089811 7.147859 8.800076 3.624124 4.110859 1.368871 1.373919 4.416720 6.784226 5.763136 6.406566 7.510440 2.265384 4.446262 2.722867 2.352638 0.000000 2.065400 4.332089 5.502617 2.061530 4.340662 2.600325 4.979863 1.101765 3.390983 2.236949 3.279676 4.208246 2.580292 3.418642 3.947496 4.970051 3.960663 0.000000 3.230016 2.114804 2.714172 4.350502 5.917220 6.420980 8.435038 3.351309 1.105557 2.211771 2.205651 2.586764 5.708001 4.578622 6.505745 7.885705 7.753675 4.119669 0.000000 3.335861 2.476260 5.221312 2.671573 4.163844 4.648341 6.445145 2.225212 2.196036 1.101027 3.355234 4.545220 3.870029 2.973772 4.593067 5.897383 5.869134 2.846627 2.812430 0.000000 2.861777 3.321402 4.570506 3.395668 5.437193 4.873533 7.093185 2.160360 2.182916 1.102250 3.014450 3.694325 4.493105 4.192818 5.584568 6.822050 6.215006 2.392725 2.369726 1.787706 0.000000 2.122609 2.506916 2.706203 3.403211 4.501563 5.393894 7.009115 3.018896 2.193326 3.213461 1.110252 2.186759 4.540884 3.412449 5.080292 6.368221 6.542836 3.981139 2.925075 3.909682 3.967141 0.000000 2.750805 4.115118 2.065147 4.974840 6.900387 6.378590 8.604139 3.686537 2.777383 3.442789 2.182726 1.102518 6.055023 5.648643 7.118028 8.349168 7.697917 4.081980 2.504543 4.483498 3.254625 3.102366 0.000000 2.630830 4.575501 2.151361 4.995234 6.644100 6.244599 8.227293 4.026686 3.536071 4.328580 2.183062 1.106803 5.901808 5.566191 6.824626 7.958213 7.431724 4.496900 3.674487 5.362340 4.488184 2.568776 1.793691 0.000000 4.027341 0.989926 3.413296 4.394362 5.039826 6.829627 8.321202 4.121742 2.024938 3.307569 2.811321 3.705899 5.752049 3.890821 6.049524 7.446470 7.998084 5.177191 2.312677 3.421673 4.070084 2.607378 4.235564 4.592915 0.000000 3.476481 2.177654 5.345412 2.182699 2.168144 4.566657 5.604752 2.923262 2.928239 2.963307 3.321369 4.838434 3.280575 1.090218 3.242155 4.620234 5.515322 3.906136 3.950432 2.727384 4.062820 3.020011 5.369906 5.395859 2.902642 0.000000 4.099201 4.120429 0.989708 5.991708 7.168741 7.821901 9.596239 5.236363 3.639021 5.020056 2.829211 2.030226 7.139231 6.061617 7.768661 9.031562 9.015453 6.025074 3.496849 5.824808 5.352846 2.696103 2.871198 2.319140 3.635456 5.495679 0.000000 6.539399 7.278674 9.721466 4.462789 2.977816 3.946090 2.109270 5.870911 7.583346 6.917358 7.377574 8.766473 3.436516 4.185346 2.203146 1.094671 3.334296 6.010458 8.675315 6.682053 7.750256 7.061788 9.260171 8.805371 7.998186 5.136299 9.722444 0.000000 5.733080 8.058295 9.464639 4.546933 5.203179 2.098071 2.099824 5.127516 7.564235 6.482649 7.133714 8.106806 3.258113 5.484625 3.815898 3.323914 1.093387 4.488171 8.476075 6.651682 6.792693 7.354530 8.205967 7.954841 8.913181 6.536918 9.710174 4.202166 0.000000 1.1582428 0.2494600 0.2284947 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7198 LenP2D= 24133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.67D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -831.639859485856 -831.624390319935 0.015469165921 -831.812473700167 -0.188083380232 -831.818885236067 -0.006411535900 -831.854293108005 -0.035407871938 -831.856339853548 -0.002046745543 -831.856487868159 -0.000148014611 -831.856515086058 -0.000027217898 -831.856517452479 -0.000002366421 -831.856485564251 0.000031888228 -831.856485787034 -0.000000222783 -831.856485724761 0.000000062273 -831.856485923426 -0.000000198665 -831.856485927940 -0.000000004515 -831.856485928619 -0.000000000678 -831.856485928701 -0.000000000082 -831.856485928695 0.000000000006 -831.856485929 17 8.285195586472e+02 -4.382568832424e+03 1.502721082973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40485591e+00 -2.04141552e-01 -3.76901678e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001016205 0.018268627 0.005317432 0.004591329 -0.027330498 -0.000547583 -0.025409399 -0.013178612 0.000026555 0.015000538 -0.002707114 -0.000485305 0.004448129 -0.007394627 0.005385562 -0.014365215 -0.003098183 -0.002841065 0.009367888 0.015378757 -0.003253556 0.013690551 0.003937379 -0.000357368 -0.003059765 0.002625183 0.002808482 0.001100477 0.004505594 -0.017167584 -0.007537716 0.014778111 -0.000184766 0.004791498 0.004113297 -0.002162705 0.008791548 -0.003442678 0.002265688 0.001395491 0.015528439 -0.007142837 -0.014754061 0.003744568 -0.005695598 -0.005553809 -0.008949697 0.001862608 0.007210099 -0.002973120 0.003493586 0.003475600 -0.014086790 0.000307337 0.001955889 0.004963975 0.001646606 -0.002883750 0.004004759 0.004971378 -0.000504378 0.002456217 0.003404490 -0.006991781 -0.003024054 -0.002256544 0.007639010 -0.000114777 0.000681166 0.004512339 0.002187869 -0.000270257 -0.005655935 -0.003687880 0.003468054 0.001900606 0.000388826 -0.000542795 -0.000862077 -0.002896370 0.006779045 -0.000111229 0.001311345 -0.000625511 -0.003198083 -0.005308545 0.001115486 0.027330498 0.007703770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.783165084156 -831.864101210889 -0.080936126733 -831.857448019385 0.006653191504 -831.867228923459 -0.009780904074 -831.867489594463 -0.000260671003 -831.867595243538 -0.000105649076 -831.867598870570 -0.000003627032 -831.867603234792 -0.000004364222 -831.867603566931 -0.000000332139 -831.867603526057 0.000000040874 -831.867603659222 -0.000000133165 -831.867603670076 -0.000000010854 -831.867603670654 -0.000000000578 -831.867603670776 -0.000000000123 -831.867603670778 -0.000000000002 -831.867603671 15 8.282499744235e+02 -4.367720958092e+03 1.495409495372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 -18.791015 -18.790584 -18.788303 -14.072803 -14.021436 -14.009535 -14.008428 -10.014721 -9.986688 -9.984175 -9.974309 -9.973547 -9.968052 -9.967869 -9.955246 -9.948773 -9.932643 -0.983298 -0.960130 -0.952861 -0.949244 -0.904176 -0.843256 -0.813262 -0.736981 -0.721860 -0.711567 -0.643337 -0.618444 -0.595168 -0.594631 -0.559363 -0.537874 -0.516710 -0.490395 -0.489108 -0.476365 -0.463145 -0.456536 -0.445937 -0.418355 -0.413244 -0.407302 -0.401627 -0.392155 -0.374928 -0.373558 -0.361263 -0.350101 -0.347933 -0.317038 -0.309994 -0.302788 -0.301283 -0.272082 -0.259534 -0.251788 -0.246606 -0.237562 -0.233257 -0.230220 -0.202747 -0.086035 -0.053898 -0.024623 -0.000525 0.018314 0.042701 0.070140 0.071450 0.081290 0.085601 0.096243 0.099841 0.103182 0.111066 0.120430 0.127342 0.130855 0.133498 0.148701 0.151494 0.165484 0.175123 0.175853 0.187431 0.198631 0.205847 0.209813 0.213324 0.222678 0.242721 0.247427 0.254389 0.256409 0.265267 0.281026 0.293953 0.297641 0.301835 0.306490 0.311181 0.321815 0.324297 0.327872 0.333141 0.336378 0.356651 0.368878 0.374859 0.386551 0.389645 0.393851 0.400359 0.412406 0.413576 0.421279 0.435606 0.458987 0.466588 0.490875 0.496793 0.517363 0.537875 0.541652 0.565538 0.568263 0.587270 0.611516 0.621873 0.635162 0.639165 0.647016 0.651315 0.673438 0.686165 0.701919 0.724153 0.749309 0.789256 0.794699 0.810799 0.819022 0.831980 0.837629 0.859857 0.873053 0.885438 0.912753 0.922298 0.940841 0.945861 0.974414 0.988139 1.000670 1.016512 1.034141 1.046724 1.056191 1.086887 1.105435 1.133755 1.157734 1.164048 1.189841 1.222357 1.264159 1.290761 1.321747 1.385755 1.407242 1.444878 1.461314 1.529336 1.607244 1.681728 1.769915 22.351678 22.407000 22.443462 22.493400 22.500838 22.539926 22.566648 22.604966 22.639409 22.672272 31.465083 31.489496 31.511434 31.551911 41.441035 41.482406 41.526090 29.117161 29.118381 29.119394 22.043831 22.046012 22.047011 22.046735 15.960089 15.952517 15.959866 15.954697 15.957692 15.958794 15.956338 15.955070 15.952105 15.955175 2.134887 2.160878 2.551805 2.386069 1.867330 2.045229 2.141393 1.744240 1.758329 1.789410 1.751543 1.696539 1.673574 1.723606 1.617043 1.561062 1.482371 1.558630 1.453791 1.506883 1.386458 1.616407 1.421870 1.317863 1.469201 1.497400 1.491343 1.387987 1.390919 1.436153 1.517186 1.558060 1.390048 2.075483 1.652354 1.966840 1.918562 2.045842 2.198602 1.844472 2.240068 1.833506 1.789402 2.052646 1.920836 1.686009 1.886505 1.934305 1.713960 1.559743 1.600185 1.651766 1.748703 1.689031 1.998996 1.589190 1.633685 2.110415 1.499672 1.627606 1.699381 1.754467 1.948178 1.721305 1.460266 1.607258 1.604297 1.736441 1.538334 1.687060 1.558186 1.862724 1.495184 1.792193 1.506637 1.564782 1.395483 1.460380 2.238168 1.501195 1.438510 1.568097 1.709922 1.717119 1.691936 2.000467 1.845711 2.082860 1.928993 1.670381 1.725188 2.022903 2.351160 2.236848 1.845381 2.041251 2.048343 2.460643 1.911603 2.505730 1.866116 2.853567 2.033176 1.986957 2.389036 2.462292 2.123562 2.009932 2.916935 2.376785 2.178247 2.529450 2.532502 2.306772 2.247314 2.019839 2.382820 2.301243 2.223656 1.984540 2.490517 2.482400 2.654778 2.585612 2.886803 2.994124 2.782276 2.602598 2.884047 2.792569 2.537023 2.600624 2.884571 2.935391 2.882149 2.693695 2.850495 2.876897 2.954413 2.791549 2.902248 2.720302 2.774378 2.726207 2.774773 2.821163 2.856434 3.017900 2.967105 2.965571 3.006281 3.059213 3.847695 3.691234 3.552500 3.632270 4.032254 4.651034 4.947996 5.091800 57.406623 57.413954 57.402354 57.399276 57.407900 57.400048 57.401815 57.386452 57.377575 57.392047 80.072925 80.072167 80.069140 80.068601 105.853101 105.848578 105.845466 8.282499744235D+02 PT3033.200S Thu Mar 1 12:49:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.238018 -0.466947 -0.430850 -0.180352 -0.057735 -0.020615 -0.005266 -0.098675 -0.144062 -0.497871 -0.035480 -0.423400 0.142525 -0.208202 0.021798 -0.322318 -0.352204 0.283683 0.263360 0.276899 0.248279 0.243062 0.224530 0.231662 0.359276 0.332713 0.348291 0.260642 0.245275 0.00000 -14.00953 -14.00843 -10.01472 -9.98669 -9.98418 -9.97431 -9.97355 -9.96805 -9.96787 -9.95525 -9.94877 -9.93264 -0.98330 -0.96013 -0.95286 -0.94924 -0.90418 -0.84326 -0.81326 -0.73698 -0.72186 -0.71157 -0.64334 -0.61844 -0.59517 -0.59463 -0.55936 -0.53787 -0.51671 -0.49040 -0.48911 -0.47636 -0.46314 -0.45654 -0.44594 -0.41835 -0.41324 -0.40730 -0.40163 -0.39216 -0.37493 -0.37356 -0.36126 -0.35010 -0.34793 -0.31704 -0.30999 -0.30279 -0.30128 -0.27208 -0.25953 -0.25179 -0.24661 -0.23756 -0.23326 -0.23022 -0.20275 -0.08603 -0.05390 -0.02462 -0.00052 0.01831 0.04270 0.07014 0.07145 0.08129 0.08560 0.09624 0.09984 0.10318 0.11107 0.12043 0.12734 0.13086 0.13350 0.14870 0.15149 0.16548 0.17512 0.17585 0.18743 0.19863 0.20585 0.20981 0.21332 0.22268 0.24272 0.24743 0.25439 0.25641 0.26527 0.28103 0.29395 0.29764 0.30183 0.30649 0.31118 0.32182 0.32430 0.32787 0.33314 0.33638 0.35665 0.36888 0.37486 0.38655 0.38964 0.39385 0.40036 0.41241 0.41358 0.42128 0.43561 0.45899 0.46659 0.49087 0.49679 0.51736 0.53787 0.54165 0.56554 0.56826 0.58727 0.61152 0.62187 0.63516 0.63917 0.64702 0.65132 0.67344 0.68616 0.70192 0.72415 0.74931 0.78926 0.79470 0.81080 0.81902 0.83198 0.83763 0.85986 0.87305 0.88544 0.91275 0.92230 0.94084 0.94586 0.97441 0.98814 1.00067 1.01651 1.03414 1.04672 1.05619 1.08689 1.10544 1.13375 1.15773 1.16405 1.18984 1.22236 1.26416 1.29076 1.32175 1.38575 1.40724 1.44488 1.46131 1.52934 1.60724 1.68173 1.76992 22.35168 22.40700 22.44346 22.49340 22.50084 22.53993 22.56665 22.60497 22.63941 22.67227 31.46508 31.48950 31.51143 31.55191 41.44104 41.48241 41.52609 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 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 -18.79102 -18.79058 -18.78830 -14.07280 -14.02144 -14.00953 -14.00843 -10.01472 -9.98669 -9.98418 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-3.1972497,-3.2659822,6.463232,2.0850777,-5.6051254,-1.6443962 C01 [X(C10H12N4O3)] -2.2764279 -0.0710713 -0.2317329 @ -0.000075572 0.000162741 -0.000259429 -0.000148598 -0.000072374 0.000020511 -0.000008781 -0.000060619 0.000021811 0.000075328 -0.000106354 0.000028882 -0.000010970 0.000012310 -0.000043119 0.000041282 -0.000010573 0.000005534 -0.000008115 -0.000023515 -0.000015080 -0.000038923 0.000055777 0.000227283 0.000037208 0.000018634 0.000014727 -0.000022673 -0.000029548 0.000058103 0.000136277 0.000078218 0.000070132 0.000067249 0.000085308 0.000096294 -0.000025404 0.000000035 -0.000057064 0.000019804 -0.000010974 -0.000082975 -0.000059266 0.000017254 0.000045792 0.000014717 0.000047892 0.000018172 -0.000015998 -0.000006776 -0.000010298 0.000005386 -0.000038526 0.000052370 0.000020263 -0.000093257 -0.000017434 -0.000045307 0.000019907 -0.000030753 -0.000001889 -0.000020427 -0.000059244 0.000020017 -0.000052471 -0.000052068 -0.000010599 -0.000009766 0.000016775 -0.000002384 0.000025173 -0.000017841 0.000084245 -0.000056618 -0.000078970 -0.000038787 0.000050236 0.000094743 -0.000003509 0.000044423 -0.000037126 -0.000001363 -0.000002851 -0.000003649 -0.000003638 -0.000023261 -0.000006081 224.1319999999999 AuxInfo=1/0/N:10,16,12,17,14,15,9,11,8,13,7,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,11.2,12.2,13.2/rA:29OOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s8;s9;s10;s10;s11;s12;s12;s2;s14;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000268429 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:10,16,12,17,14,15,9,11,8,13,7,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,11.2,12.2,13.2/rA:29OOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s8;s9;s10;s10;s11;s12;s12;s2;s14;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18614.inp" -scrdir="/scratch/" chk=000268429-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000319 0.000095 0.087379 0.032081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.094847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.1938937980 194 456 194 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1319999999999 AuxInfo=1/0/N:10,16,12,17,14,15,9,11,8,13,7,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,11.2,12.2,13.2/rA:29OOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s8;s9;s10;s10;s11;s12;s12;s2;s14;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460033 0.000000 3.742204 3.780932 0.000000 2.442361 3.524708 5.704913 0.000000 4.419861 4.334272 7.115217 2.307348 0.000000 3.809470 5.968371 7.537261 2.479576 3.642822 0.000000 5.891292 7.504557 9.474189 4.105764 3.782696 2.458591 0.000000 1.473268 3.283890 4.769106 1.473889 3.736104 3.072067 5.213019 0.000000 2.451425 1.474967 3.048511 3.301067 4.833154 5.482267 7.396819 2.463546 0.000000 2.391103 2.446804 4.379913 2.536333 4.432263 4.441945 6.484937 1.544177 1.546466 0.000000 1.486689 2.518880 2.458196 3.257697 4.856468 5.141762 7.061165 2.412603 1.558685 2.457188 0.000000 2.438309 3.693539 1.474237 4.669423 6.360023 6.239640 8.288534 3.606783 2.585791 3.544636 1.535780 0.000000 3.374128 4.900173 6.910329 1.400157 2.338434 1.354489 2.727438 2.538692 4.676529 3.795541 4.456978 5.766272 0.000000 3.326819 3.106879 5.908361 1.413502 1.343798 3.573889 4.517975 2.614925 3.494798 3.147057 3.632430 5.160235 2.246135 0.000000 4.433310 5.264138 7.664447 2.260875 1.413375 2.484373 2.407949 3.688235 5.420502 4.733808 5.265315 6.680618 1.435001 2.178261 0.000000 5.615394 6.672776 8.964459 3.572880 2.596108 2.852641 1.368963 4.915595 6.805606 6.048387 6.568065 7.922918 2.413602 3.576920 1.410859 0.000000 5.089811 7.147859 8.800077 3.624124 4.110859 1.368870 1.373919 4.416720 6.784226 5.763136 6.406566 7.510440 2.265385 4.446262 2.722867 2.352638 0.000000 2.065400 4.332089 5.502617 2.061530 4.340662 2.600326 4.979863 1.101765 3.390982 2.236949 3.279676 4.208247 2.580292 3.418642 3.947496 4.970051 3.960663 0.000000 3.230016 2.114804 2.714172 4.350502 5.917219 6.420979 8.435037 3.351309 1.105556 2.211770 2.205651 2.586764 5.708001 4.578621 6.505745 7.885704 7.753674 4.119668 0.000000 3.335860 2.476261 5.221313 2.671573 4.163843 4.648341 6.445144 2.225212 2.196037 1.101027 3.355234 4.545221 3.870028 2.973772 4.593067 5.897382 5.869133 2.846626 2.812430 0.000000 2.861777 3.321402 4.570507 3.395668 5.437192 4.873533 7.093184 2.160360 2.182915 1.102250 3.014450 3.694326 4.493104 4.192818 5.584568 6.822050 6.215006 2.392724 2.369726 1.787705 0.000000 2.122609 2.506915 2.706203 3.403211 4.501562 5.393894 7.009115 3.018896 2.193326 3.213461 1.110252 2.186759 4.540884 3.412449 5.080292 6.368221 6.542836 3.981139 2.925075 3.909682 3.967141 0.000000 2.750806 4.115118 2.065148 4.974840 6.900386 6.378590 8.604139 3.686537 2.777383 3.442789 2.182726 1.102518 6.055023 5.648643 7.118028 8.349167 7.697917 4.081980 2.504543 4.483499 3.254626 3.102367 0.000000 2.630830 4.575501 2.151361 4.995233 6.644100 6.244598 8.227293 4.026686 3.536071 4.328580 2.183062 1.106803 5.901808 5.566191 6.824625 7.958213 7.431723 4.496900 3.674487 5.362340 4.488184 2.568777 1.793691 0.000000 4.027341 0.989926 3.413297 4.394363 5.039826 6.829627 8.321202 4.121743 2.024939 3.307568 2.811321 3.705899 5.752049 3.890822 6.049524 7.446469 7.998084 5.177190 2.312677 3.421673 4.070084 2.607378 4.235564 4.592916 0.000000 3.476481 2.177654 5.345413 2.182699 2.168144 4.566658 5.604752 2.923263 2.928240 2.963307 3.321370 4.838434 3.280575 1.090218 3.242155 4.620234 5.515323 3.906136 3.950432 2.727385 4.062821 3.020011 5.369906 5.395859 2.902642 0.000000 4.099200 4.120429 0.989708 5.991707 7.168740 7.821900 9.596238 5.236362 3.639020 5.020055 2.829211 2.030226 7.139230 6.061616 7.768661 9.031562 9.015453 6.025073 3.496848 5.824807 5.352845 2.696103 2.871198 2.319140 3.635456 5.495678 0.000000 6.539399 7.278674 9.721466 4.462788 2.977816 3.946090 2.109270 5.870911 7.583346 6.917358 7.377574 8.766473 3.436516 4.185346 2.203146 1.094672 3.334296 6.010458 8.675315 6.682053 7.750256 7.061787 9.260171 8.805370 7.998186 5.136299 9.722444 0.000000 5.733079 8.058295 9.464639 4.546932 5.203179 2.098070 2.099824 5.127515 7.564235 6.482649 7.133714 8.106806 3.258112 5.484625 3.815897 3.323913 1.093387 4.488171 8.476074 6.651682 6.792692 7.354530 8.205967 7.954840 8.913181 6.536918 9.710173 4.202166 0.000000 C10H12N4O3 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 0 224.1319999999999 AuxInfo=1/0/N:10,16,12,17,14,15,9,11,8,13,7,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,11.2,12.2,13.2/rA:29OOONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s8;s9;s10;s10;s11;s12;s12;s2;s14;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1582428 0.2494600 0.2284947 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= 8001 NPrTT= 41434 LenC2= 7198 LenP2D= 24133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.67D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -831.661961793496 -831.645413138799 0.016548654697 -831.827990303890 -0.182577165091 -831.834559578178 -0.006569274289 -831.864988297310 -0.030428719131 -831.867339156513 -0.002350859203 -831.867476784864 -0.000137628351 -831.867502473423 -0.000025688559 -831.867504739602 -0.000002266179 -831.867673946712 -0.000169207109 -831.867674333347 -0.000000386635 -831.867674186707 0.000000146639 -831.867674516676 -0.000000329969 -831.867674521031 -0.000000004355 -831.867674522546 -0.000000001515 -831.867674522648 -0.000000000101 -831.867674522620 0.000000000028 -831.867674522604 0.000000000015 -831.867674523 18 8.282496234079e+02 -4.367720407166e+03 1.495409215438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 3.27D+02 8.00D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.42D+02 1.81D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 9.39D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 1.20D-03 4.49D-03. 67 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 2.63D-07 5.96D-05. 11 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 2.29D-11 3.47D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 2.83D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.330 -13.164 130.097 -6.097 -13.153 94.620 330.992 -32.667 268.065 -25.046 -42.019 161.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.500S Thu Mar 1 12:57:04 2018 -18.79103 -18.79058 -18.78831 -14.07281 -14.02144 -14.00953 -14.00843 -10.01473 -9.98669 -9.98418 -9.97431 -9.97355 -9.96805 -9.96788 -9.95525 -9.94878 -9.93266 -0.98331 -0.96013 -0.95286 -0.94925 -0.90418 -0.84326 -0.81326 -0.73699 -0.72186 -0.71157 -0.64334 -0.61845 -0.59517 -0.59463 -0.55936 -0.53788 -0.51671 -0.49040 -0.48911 -0.47637 -0.46316 -0.45654 -0.44594 -0.41836 -0.41325 -0.40730 -0.40163 -0.39216 -0.37493 -0.37356 -0.36126 -0.35010 -0.34794 -0.31704 -0.31000 -0.30279 -0.30129 -0.27209 -0.25954 -0.25179 -0.24661 -0.23756 -0.23326 -0.23022 -0.20275 -0.08603 -0.05390 -0.02463 -0.00053 0.01831 0.04269 0.07014 0.07144 0.08129 0.08560 0.09624 0.09984 0.10318 0.11106 0.12042 0.12734 0.13085 0.13349 0.14870 0.15149 0.16548 0.17512 0.17585 0.18743 0.19863 0.20583 0.20981 0.21332 0.22267 0.24269 0.24741 0.25433 0.25641 0.26527 0.28098 0.29393 0.29764 0.30181 0.30649 0.31117 0.32181 0.32428 0.32786 0.33313 0.33637 0.35664 0.36884 0.37486 0.38654 0.38963 0.39380 0.40034 0.41239 0.41356 0.42128 0.43560 0.45899 0.46658 0.49087 0.49677 0.51735 0.53786 0.54163 0.56552 0.56826 0.58727 0.61150 0.62186 0.63515 0.63916 0.64701 0.65131 0.67344 0.68613 0.70193 0.72415 0.74931 0.78925 0.79470 0.81080 0.81902 0.83198 0.83763 0.85986 0.87305 0.88544 0.91275 0.92229 0.94081 0.94585 0.97439 0.98814 1.00067 1.01650 1.03413 1.04670 1.05620 1.08688 1.10544 1.13374 1.15774 1.16404 1.18984 1.22237 1.26416 1.29077 1.32175 1.38574 1.40720 1.44489 1.46129 1.52933 1.60724 1.68174 1.76990 22.35167 22.40700 22.44346 22.49339 22.50083 22.53992 22.56664 22.60497 22.63940 22.67227 31.46508 31.48949 31.51143 31.55191 41.44103 41.48241 41.52608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.252133 -0.472618 -0.443253 -0.173603 -0.061495 -0.025694 -0.009487 -0.083290 -0.121460 -0.499646 -0.039274 -0.408837 0.157007 -0.224966 0.027089 -0.321109 -0.355208 0.278850 0.257915 0.274126 0.247547 0.233267 0.228590 0.234132 0.355695 0.336589 0.348695 0.262930 0.249640 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 O O O N N N N C C C C C C C C C C -0.252133 -0.116924 -0.094558 -0.173603 -0.061495 -0.025694 -0.009487 0.195560 0.136455 0.022027 0.193994 0.053885 0.157007 0.111623 0.027089 -0.058179 -0.105569 0.00000 -2.28568045e+00 2.79042368e-03 1.27871301e-01 1.92329793e+02 -1.31639522e+01 1.30097043e+02 -6.09670705e+00 -1.31532587e+01 9.46204078e+01 -20.6835 -3.5177 -0.0006 -0.0004 0.0005 8.0511 10.7273 38.8757 77.1336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5483 38.7808 77.1316 103.5728 110.4710 143.7434 173.9084 222.0520 234.9466 252.7130 263.2673 306.5233 349.3549 363.8504 390.5584 410.6082 468.6997 484.4181 498.3729 570.3470 591.4319 623.2936 651.7849 668.3905 688.0408 754.2388 780.7908 797.9561 818.8216 858.9299 873.7481 887.5447 902.3604 915.9989 943.7147 946.5697 952.0997 973.7647 1004.4537 1042.2060 1048.0096 1065.9431 1085.9975 1105.4221 1131.1614 1151.2396 1171.5667 1184.7848 1215.1476 1246.4271 1259.9877 1272.8736 1275.7916 1282.5862 1303.1849 1308.6547 1317.0437 1330.2935 1334.3139 1363.7499 1372.7312 1378.5135 1406.8972 1413.1027 1449.5648 1457.0922 1470.5267 1530.0007 1563.3317 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1.4742 1.7486 1.3288 1.0987 1.5050 1.2480 2.0884 1.4081 2.7971 3.2069 1.3735 1.4206 1.3348 2.8454 1.4479 1.4347 2.4005 1.5723 1.7580 2.0043 4.0774 1.3773 1.3764 12.8242 11.0789 5.6531 5.6618 5.8433 5.8321 6.0921 6.2180 6.3110 6.4078 6.4898 6.6530 8.0299 8.0443 1.3711 0.1353 0.4586 10.3073 2.2624 0.2945 6.3168 20.7186 6.7904 10.5842 163.7501 5.2740 112.9006 15.0370 40.0207 1.2197 12.4895 12.9858 4.8677 6.5950 12.5090 10.6172 22.5831 6.7711 15.2859 20.0592 8.6914 8.7264 1.5747 47.0322 44.5415 23.3057 13.8064 29.0928 29.2844 1.5734 25.9508 206.2261 28.0210 59.7376 46.0587 15.4875 6.8940 4.3887 8.6822 1.9510 61.5881 39.4602 136.1450 6.3479 3.9296 28.2921 46.4133 88.9772 3.3225 3.4345 2.8137 20.1413 21.0545 0.3360 64.6683 2.2750 7.7718 8.8434 74.8788 22.0701 8.4241 24.8890 69.6151 32.8941 33.8570 19.6912 14.5205 5.8517 24.9072 8.2537 12.0505 12.5277 56.7934 10.8430 11.6278 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.14 0.23 -0.11 -0.03 0.06 0.18 0.21 -0.24 -0.02 -0.03 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