Gaussian 09 GINC-KIMIK2028 CBGUSER 000116362 EM64L-G09RevD.01 3-Oct-2017 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 214.1172999999999 1 1 AuxInfo=1/0/N:13,12,14,15,10,11,16,9,7,6,5,4,8,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,14.1,15.1/rA:26OO1O1NNNN2NC3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s4;;;s2s3;s5s6s7;s4s6;s1s4;s5;s6;s11;s14;s1s8s15;s10;s12;s12;s12;s13;s13;s13;s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13572.inp" -scrdir="/scratch/" chk=000116362.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 000116362 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 10 11 12 12 12 13 13 13 14 14 15 15 11 16 8 8 5 10 11 9 12 9 10 13 9 26 16 17 14 18 19 20 21 22 23 15 24 16 25 1.408 1.4045 1.2083 1.2102 1.4336 1.3758 1.4135 1.4812 1.4845 1.4967 1.3626 1.4704 1.2584 1.0134 1.4831 1.1027 1.3778 1.1177 1.1072 1.1034 1.1097 1.108 1.1111 1.4374 1.0824 1.3751 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 10 4 4 9 9 9 10 9 2 2 3 5 5 6 4 4 6 1 1 4 5 5 5 18 18 19 6 6 6 21 21 22 11 11 15 14 14 16 1 1 8 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 10 11 11 9 12 12 10 13 13 26 3 16 16 6 7 7 6 17 17 4 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 8 15 15 103.4094 111.6664 121.4843 126.2031 105.0614 114.7677 115.2613 109.6489 124.1026 125.6722 126.7352 128.8717 115.4174 115.7107 104.1389 123.4802 132.0531 108.8824 123.9208 127.1967 112.0558 112.1614 135.7776 107.1534 110.1282 115.8206 106.5902 107.8241 108.9015 111.2862 112.1956 110.0581 107.4419 108.6553 107.0348 105.8814 128.0813 126.0269 106.5973 126.102 127.2997 113.4615 111.9437 134.5869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 10 10 11 11 5 5 11 11 5 5 10 10 4 4 12 12 4 4 4 9 9 9 10 10 13 13 9 9 13 13 9 9 9 10 10 10 26 26 2 2 3 3 1 1 4 4 11 11 24 24 14 14 25 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 11 11 16 16 5 5 5 5 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 16 4 14 8 15 9 12 9 12 6 17 6 17 1 14 1 14 6 7 6 7 18 19 20 18 19 20 5 7 5 7 4 17 4 17 21 22 23 21 22 23 5 6 1 15 1 15 15 24 15 24 16 25 16 25 1 8 1 8 -179.8857 -0.581 -178.2943 0.8401 7.6653 135.3166 178.9923 -53.3564 -4.6427 175.2956 -175.4727 4.4656 142.9223 -36.1545 -47.0791 133.8441 -7.326 178.5411 -134.6773 51.1899 179.5634 64.0082 -60.0903 -58.1501 -173.7053 62.1961 5.0031 178.4095 176.7168 -9.8768 -0.4472 179.617 -172.0 8.0643 -57.9512 -178.3749 62.5604 112.4309 -7.9927 -127.0575 170.6624 -1.6658 -175.4012 5.7263 4.7313 -174.1413 0.1335 179.0087 179.2096 -1.9153 0.3875 -179.9594 -178.5178 1.1354 -0.7859 178.0991 179.5665 -1.5486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6050 LenP2D= 20320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.21D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00140 0.00257 0.00594 0.00776 0.00931 0.01083 0.01331 0.01583 0.01859 0.01946 0.02038 0.02126 0.02649 0.02821 0.03103 0.03699 0.04408 0.07179 0.07468 0.07534 0.07854 0.09914 0.14265 0.14796 0.15887 0.15970 0.15998 0.16011 0.16054 0.16191 0.16462 0.18301 0.21319 0.22041 0.23337 0.24113 0.24413 0.24719 0.25001 0.25041 0.25146 0.25319 0.26557 0.27926 0.30490 0.31214 0.32119 0.32542 0.32640 0.32839 0.32930 0.33354 0.33605 0.33735 0.34114 0.35335 0.35607 0.35964 0.37781 0.38817 0.41529 0.43240 0.44597 0.45501 0.46853 0.47532 0.50259 0.50610 0.75466 0.82516 1.00249 RFO step: Lambda=-2.11790942D-08. 1 2 0.00075048 0.00000033 0.00000069 0.00000067 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 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 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 2.64842 2.65606 2.43700 2.43257 2.67525 2.56355 2.65334 2.68822 2.76315 2.77743 2.55128 2.78246 2.41993 1.94254 2.74245 2.05425 2.62510 2.08423 2.08451 2.08471 2.08442 2.07871 2.08422 2.72430 2.05434 2.61764 2.05469 1.82797 1.89541 2.18062 2.20508 1.90313 2.18910 2.18724 1.92273 2.13697 2.22348 2.11514 2.21468 2.01180 2.05670 1.79276 2.15484 2.33555 1.91073 2.15334 2.21906 1.96988 1.94515 2.36753 1.82945 1.95388 1.94502 1.89116 1.90623 1.93402 1.91560 1.91556 1.91630 1.90132 1.91225 1.90266 1.85062 2.23006 2.20222 1.86192 2.22319 2.19796 2.04214 1.93894 2.30204 3.10394 -0.00576 -3.11496 0.01558 -0.00242 3.05053 -3.07829 -0.02535 -0.00092 -3.13208 3.07379 -0.05737 2.56404 -0.62003 -0.50020 2.59891 0.00439 3.13878 -3.04867 0.08572 -2.95603 1.28081 -0.89626 0.08281 -1.96353 2.14259 -0.00505 -3.13832 3.13367 0.00041 0.00383 3.13449 -3.13471 -0.00405 -1.05054 -3.13960 1.05245 2.08767 -0.00139 -2.09253 -3.13214 -0.00029 -3.08554 0.06991 0.05893 -3.06881 -0.00552 3.11115 -3.10506 0.01161 0.01477 3.14077 -3.10242 0.02358 -0.01916 3.10921 3.13774 -0.01708 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00010 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00008 0.00008 0.00002 -0.00006 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 -0.00005 0.00002 -0.00004 0.00002 0.00009 -0.00001 -0.00007 0.00003 0.00004 -0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00006 0.00005 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00036 0.00010 -0.00009 -0.00014 -0.00013 0.00008 -0.00040 -0.00020 0.00011 0.00011 0.00037 0.00038 -0.00163 -0.00128 -0.00194 -0.00160 0.00010 0.00030 -0.00011 0.00010 0.00064 0.00065 0.00069 0.00088 0.00089 0.00093 -0.00003 -0.00027 -0.00011 -0.00035 -0.00004 -0.00005 0.00004 0.00003 -0.00029 -0.00032 -0.00028 -0.00038 -0.00041 -0.00037 0.00040 0.00068 -0.00005 0.00001 -0.00002 0.00004 -0.00002 -0.00004 -0.00036 -0.00039 -0.00007 -0.00002 -0.00005 0.00001 0.00013 0.00007 0.00008 0.00002 -0.00004 0.00008 -0.00001 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00006 0.00009 -0.00011 -0.00002 0.00006 -0.00012 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00005 -0.00001 0.00006 -0.00005 0.00000 0.00005 0.00017 -0.00004 -0.00007 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00007 0.00001 0.00011 -0.00001 -0.00003 0.00032 -0.00059 -0.00021 -0.00112 -0.00018 -0.00022 0.00037 0.00033 0.00139 0.00125 0.00076 0.00062 -0.00032 -0.00021 0.00058 0.00070 -0.00009 -0.00014 -0.00003 -0.00115 -0.00119 -0.00109 0.00022 0.00009 0.00018 0.00005 -0.00003 0.00001 0.00001 0.00005 -0.00017 -0.00016 -0.00016 -0.00021 -0.00021 -0.00021 0.00034 0.00049 0.00005 0.00007 0.00003 0.00005 -0.00014 -0.00019 0.00000 -0.00005 0.00012 0.00000 0.00016 0.00004 -0.00006 -0.00008 0.00006 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00009 -0.00003 0.00002 -0.00002 0.00000 0.00010 -0.00002 -0.00006 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00006 0.00001 -0.00003 0.00000 0.00000 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00003 -0.00005 0.00008 0.00004 -0.00001 -0.00002 0.00020 -0.00001 -0.00008 -0.00007 0.00003 -0.00006 0.00006 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00004 0.00004 0.00036 0.00021 -0.00010 -0.00017 0.00019 -0.00051 -0.00061 -0.00132 -0.00007 -0.00010 0.00075 0.00071 -0.00024 -0.00003 -0.00118 -0.00098 -0.00022 0.00010 0.00048 0.00080 0.00055 0.00051 0.00065 -0.00027 -0.00030 -0.00016 0.00019 -0.00018 0.00007 -0.00030 -0.00008 -0.00004 0.00004 0.00008 -0.00046 -0.00048 -0.00044 -0.00059 -0.00062 -0.00058 0.00074 0.00117 0.00000 0.00009 0.00000 0.00010 -0.00016 -0.00023 -0.00037 -0.00044 0.00005 -0.00002 0.00012 0.00005 0.00008 -0.00001 0.00014 0.00006 2.64839 2.65610 2.43699 2.43257 2.67515 2.56352 2.65336 2.68819 2.76315 2.77754 2.55126 2.78240 2.41990 1.94255 2.74250 2.05425 2.62511 2.08425 2.08451 2.08472 2.08442 2.07871 2.08422 2.72428 2.05434 2.61767 2.05470 1.82799 1.89547 2.18063 2.20505 1.90314 2.18910 2.18717 1.92272 2.13700 2.22346 2.11512 2.21470 2.01179 2.05670 1.79274 2.15489 2.33553 1.91070 2.15329 2.21914 1.96992 1.94513 2.36751 1.82965 1.95388 1.94493 1.89109 1.90626 1.93396 1.91566 1.91553 1.91632 1.90133 1.91223 1.90263 1.85063 2.23003 2.20224 1.86193 2.22323 2.19791 2.04214 1.93890 2.30208 3.10430 -0.00555 -3.11506 0.01541 -0.00222 3.05001 -3.07890 -0.02666 -0.00099 -3.13218 3.07454 -0.05666 2.56380 -0.62006 -0.50139 2.59793 0.00417 3.13887 -3.04820 0.08651 -2.95549 1.28132 -0.89560 0.08254 -1.96384 2.14243 -0.00487 -3.13850 3.13374 0.00011 0.00376 3.13445 -3.13467 -0.00397 -1.05099 -3.14008 1.05201 2.08707 -0.00201 -2.09311 -3.13140 0.00088 -3.08554 0.07000 0.05893 -3.06871 -0.00568 3.11092 -3.10543 0.01118 0.01482 3.14075 -3.10230 0.02363 -0.01908 3.10920 3.13789 -0.01702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.003669 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.911953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 10 11 12 12 12 13 13 13 14 14 15 15 11 16 8 8 5 10 11 9 12 9 10 13 9 26 16 17 14 18 19 20 21 22 23 15 24 16 25 1.4015 1.4055 1.2896 1.2873 1.4157 1.3566 1.4041 1.4225 1.4622 1.4698 1.3501 1.4724 1.2806 1.0279 1.4512 1.0871 1.3891 1.1029 1.1031 1.1032 1.103 1.1 1.1029 1.4416 1.0871 1.3852 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 10 4 4 9 9 9 10 9 2 2 3 5 5 6 4 4 6 1 1 4 5 5 5 18 18 19 6 6 6 21 21 22 11 11 15 14 14 16 1 1 8 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 10 11 11 9 12 12 10 13 13 26 3 16 16 6 7 7 6 17 17 4 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 8 15 15 104.7348 108.5987 124.9401 126.3417 109.0415 125.4262 125.3196 110.1644 122.4392 127.3961 121.1888 126.8921 115.2674 117.8403 102.7178 123.4631 133.8174 109.4767 123.3774 127.1428 112.8659 111.4486 135.6497 104.8195 111.9493 111.4412 108.3555 109.2188 110.8111 109.7559 109.7533 109.7959 108.9379 109.5641 109.0146 106.0325 127.7728 126.1779 106.6803 127.3791 125.934 117.0061 111.0928 131.8971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 10 10 11 11 5 5 11 11 5 5 10 10 4 4 12 12 4 4 4 9 9 9 10 10 13 13 9 9 13 13 9 9 9 10 10 10 26 26 2 2 3 3 1 1 4 4 11 11 24 24 14 14 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 11 11 16 16 5 5 5 5 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 4 14 8 15 9 12 9 12 6 17 6 17 1 14 1 14 6 7 6 7 18 19 20 18 19 20 5 7 5 7 4 17 4 17 21 22 23 21 22 23 5 6 1 15 1 15 15 24 15 24 16 25 16 25 1 8 1 177.8424 -0.3297 -178.4741 0.8927 -0.1384 174.7824 -176.373 -1.4522 -0.0529 -179.4549 176.115 -3.2871 146.9086 -35.5253 -28.6596 148.9064 0.2515 179.8387 -174.6761 4.9111 -169.3682 73.3848 -51.3517 4.7448 -112.5022 122.7613 -0.2895 -179.8122 179.5462 0.0235 0.2197 179.5932 -179.6058 -0.2323 -60.1913 -179.8856 60.301 119.6146 -0.0797 -119.8931 -179.4586 -0.0167 -176.7882 4.0055 3.3765 -175.8298 -0.3162 178.2559 -177.9067 0.6654 0.8464 179.9527 -177.7553 1.351 -1.0977 178.1444 179.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1172999999999 AuxInfo=1/0/N:13,12,14,15,10,11,16,9,7,6,5,4,8,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,14.1,15.1/rA:26OO1O1NNNN2NC3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s4;;;s2s3;s5s6s7;s4s6;s1s4;s5;s6;s11;s14;s1s8s15;s10;s12;s12;s12;s13;s13;s13;s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.494526 0.000000 2.576704 2.181702 0.000000 2.339903 5.758778 4.843901 0.000000 3.603417 6.886339 6.125988 1.433640 0.000000 4.192036 7.669583 6.338567 2.227768 2.348901 0.000000 5.781612 9.192258 8.164712 3.523594 2.415424 2.519332 0.000000 2.414644 1.208294 1.210169 4.742053 5.945469 6.548139 8.175812 0.000000 4.579134 8.027504 6.962188 2.313659 1.481236 1.496720 1.258427 6.987901 0.000000 2.924305 6.358761 5.065603 1.375830 2.324801 1.362586 3.569992 5.240366 2.338448 0.000000 1.407978 4.486882 3.953578 1.413526 2.483970 3.595359 4.823774 3.583369 3.672050 2.487634 0.000000 3.980654 6.920310 6.337755 2.458092 1.484486 3.577853 3.004650 6.079956 2.504892 3.531889 3.022533 0.000000 5.357914 8.759526 7.206204 3.647643 3.773068 1.470436 3.182025 7.594395 2.621118 2.521032 4.960411 4.907541 0.000000 2.311789 4.309821 4.464477 2.586098 3.231307 4.752232 5.624374 3.729889 4.602368 3.736439 1.377826 3.527722 6.158791 0.000000 2.303633 2.970859 3.621204 3.655234 4.512974 5.825899 6.924436 2.636930 5.847638 4.646259 2.246899 4.647668 7.159127 1.437432 0.000000 1.404465 2.279841 2.284989 3.505738 4.632818 5.515724 6.956288 1.483053 5.790340 4.236388 2.207282 4.823699 6.717739 2.255264 1.375069 0.000000 2.834930 6.008474 4.544711 2.191350 3.375682 2.211153 4.617176 4.867207 3.412921 1.102674 2.836181 4.516032 2.907527 4.069125 4.709700 4.089135 0.000000 5.083426 7.978626 7.454546 3.383276 2.105145 4.078946 2.730894 7.174698 2.721998 4.330058 4.046360 1.117693 5.288355 4.407111 5.596957 5.892914 5.384001 0.000000 3.785004 6.319942 6.075702 2.769642 2.135619 4.387384 4.012340 5.624399 3.447001 4.062176 2.794504 1.107221 5.796075 2.894649 3.928028 4.324082 4.931638 1.783779 0.000000 3.986676 6.862843 6.084213 2.823920 2.201855 3.759326 3.368520 5.976126 2.878413 3.711699 3.382348 1.103433 4.949254 4.093285 4.991445 4.905723 4.610159 1.794942 1.798624 0.000000 5.828514 9.214384 7.559405 4.199287 4.183041 2.139711 3.251591 8.029221 2.933013 3.207092 5.529151 5.056569 1.109704 6.781055 7.746918 7.225559 3.631884 5.365315 6.039342 4.893322 0.000000 5.333661 8.561885 6.885919 4.014744 4.479223 2.149593 4.252652 7.386589 3.545860 2.688916 5.162156 5.658990 1.107983 6.398436 7.244911 6.666444 2.626114 6.176635 6.454540 5.655478 1.787777 0.000000 6.192456 9.603081 8.151994 4.297150 4.211381 2.125387 3.200371 8.466741 2.944966 3.272401 5.624913 5.420265 1.111054 6.699790 7.804798 7.503501 3.698433 5.630253 6.314499 5.618584 1.804066 1.784190 0.000000 3.359526 5.220303 5.537703 3.061498 3.297019 5.063984 5.553224 4.754363 4.686464 4.250567 2.215782 3.572177 6.494994 1.082404 2.251232 3.300683 4.729078 4.229552 2.861096 4.362263 7.155739 6.848417 6.885229 0.000000 3.352021 2.977041 4.221793 4.689408 5.440740 6.865231 7.850234 3.080251 6.821752 5.702474 3.297625 5.476125 8.210087 2.254853 1.085777 2.208894 5.749743 6.347159 4.629415 5.861576 8.817015 8.294628 8.817650 2.713887 0.000000 6.592525 10.050209 8.903429 4.344128 3.370138 2.882816 1.013445 8.996775 2.033796 4.132337 5.700128 3.998869 3.064294 6.554474 7.848289 7.821746 5.088875 3.675444 5.021964 4.265271 3.002746 4.168900 2.842449 6.489869 8.791899 0.000000 1.2505912 0.2660707 0.2340809 -14.26489 -14.25889 -14.15173 -10.20153 -10.19524 -10.18192 -10.15414 -10.11088 -10.09235 -10.08600 -10.08536 -1.30470 -1.21802 -1.18868 -1.13875 -1.07432 -1.03017 -0.97100 -0.92353 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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 -19.01469 -18.92106 -18.92000 -14.35443 -14.30097 -14.26489 -14.25889 -14.15173 -10.20153 -10.19524 -10.18192 -10.15414 -10.11088 -10.09235 -10.08600 -10.08536 -1.30470 -1.21802 -1.18868 -1.13875 -1.07432 -1.03017 -0.97100 -0.92353 -0.90255 -0.86312 -0.82373 -0.79766 -0.75925 -0.75064 -0.72641 -0.69325 -0.67039 -0.65076 -0.64021 -0.63553 -0.62802 -0.62135 -0.61253 -0.59175 -0.57927 -0.56799 -0.56264 -0.54984 -0.54836 -0.53379 -0.52216 -0.51291 -0.51031 -0.48896 -0.45438 -0.42981 -0.39637 -0.39462 -0.38919 -0.38064 -0.36824 -0.36689 -0.27027 -0.24181 -0.19096 -0.18492 -0.14179 -0.12456 -0.10900 -0.09819 -0.08598 -0.07501 -0.06837 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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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13244 0.85915 0.96542 0.89502 1.03012 1.23023 1.14912 0.21874 0.44027 0.30064 1.13264 0.85885 0.98929 0.90907 0.94488 1.04492 1.34934 0.15819 0.33598 0.40499 1.13263 0.85885 0.98859 0.90797 1.28001 1.04214 1.01808 0.36113 0.34032 0.20461 1.15918 0.83101 0.83264 0.71034 0.98424 1.05550 1.03369 0.07790 0.23407 0.22463 1.15960 0.83053 0.85853 0.80828 0.89211 0.96582 1.08778 0.07267 0.11866 0.28681 1.15927 0.83102 0.83506 0.70108 0.98018 1.04087 1.03694 0.04630 0.26201 0.26081 1.15953 0.83068 0.87136 0.71917 0.96165 1.01106 1.02679 0.02040 0.32408 0.32874 1.15946 0.83059 0.90168 0.52934 0.99267 1.01109 0.99587 0.08049 0.28259 0.13721 1.17447 0.81437 0.78108 0.18635 0.87551 0.82192 0.81875 -0.00552 0.15589 0.15963 1.17443 0.81430 0.78731 0.41291 0.81998 0.86430 0.85868 0.01966 0.13215 0.10541 1.17427 0.81428 0.76932 0.22952 0.80004 0.94514 0.81550 -0.11201 0.21004 -0.03203 1.17424 0.81435 0.73470 0.73599 0.96339 0.74613 0.98252 0.19472 0.07508 0.21667 1.17422 0.81446 0.73555 0.72798 0.82382 0.96571 0.90757 0.10636 0.19351 0.16364 1.17433 0.81420 0.75648 0.52217 0.88010 0.79160 0.96574 0.01101 0.21783 0.16100 1.17436 0.81420 0.76136 0.50973 0.95482 0.77584 0.89783 0.12181 0.20172 0.04140 1.17443 0.81399 0.78651 0.28776 0.70361 0.90642 0.90420 -0.03335 0.19699 -0.00656 0.48866 0.17371 0.49312 0.19825 0.50600 0.22353 0.50561 0.22962 0.50021 0.21429 0.50115 0.23081 0.50082 0.21822 0.50400 0.18538 0.49928 0.18359 0.48856 0.20178 10.0204 -1.9226 1.3243 10.2888 -47.1955 -79.8638 -89.4933 -7.8978 -22.6119 3.6969 24.9887 -7.6796 -17.3092 -7.8978 -22.6119 3.6969 203.7986 69.7704 84.2862 -2.2691 -4.2416 18.6888 6.4543 22.0911 13.5239 21.8387 -3301.8042 -496.8683 -989.7768 -358.9813 -615.9883 -228.0357 -169.1802 -456.7951 -217.4944 -742.1532 -859.6812 -221.7610 -72.1253 -127.7898 -112.7935 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 0 214.1172999999999 AuxInfo=1/0/N:13,12,14,15,10,11,16,9,7,6,5,4,8,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,14.1,15.1/rA:26OO1O1NNNN2NC3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s4;;;s2s3;s5s6s7;s4s6;s1s4;s5;s6;s11;s14;s1s8s15;s10;s12;s12;s12;s13;s13;s13;s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579627 0.000000 2.693967 2.305042 0.000000 2.337713 5.821314 4.961418 0.000000 3.624922 6.987554 6.268303 1.415680 0.000000 4.099885 7.668919 6.319046 2.210050 2.259286 0.000000 5.793033 9.279961 8.295429 3.535837 2.381687 2.531061 0.000000 2.435993 1.289604 1.287261 4.756133 5.995680 6.475075 8.212860 0.000000 4.565237 8.092041 7.059665 2.311242 1.422543 1.469754 1.280573 6.997418 0.000000 2.821680 6.359736 5.049075 1.356570 2.251545 1.350081 3.572713 5.166864 2.313206 0.000000 1.401484 4.535666 4.063851 1.404088 2.500490 3.568596 4.828365 3.588016 3.664135 2.463585 0.000000 4.324485 7.268199 6.952449 2.557720 1.462196 3.687920 2.978188 6.459433 2.562565 3.659483 3.067807 0.000000 5.276971 8.771783 7.173508 3.642515 3.679316 1.472417 3.162283 7.528013 2.578729 2.530869 4.946820 5.055234 0.000000 2.306008 4.297574 4.554143 2.586632 3.278432 4.782113 5.645202 3.703845 4.620034 3.768667 1.389140 3.284702 6.200585 0.000000 2.301216 2.930853 3.683054 3.659616 4.571030 5.819476 6.952125 2.590321 5.863192 4.640018 2.261463 4.621608 7.163534 1.441637 0.000000 1.405525 2.316655 2.346916 3.513862 4.685745 5.454172 6.984544 1.451244 5.795625 4.172138 2.222991 5.077414 6.661371 2.267921 1.385197 0.000000 2.656683 5.957832 4.414247 2.155130 3.293887 2.185575 4.604841 4.722266 3.370614 1.087064 2.796213 4.648651 2.916494 4.104675 4.687518 3.968432 0.000000 5.308779 8.323828 7.916437 3.385868 2.044367 3.946080 2.476419 7.490367 2.570110 4.263981 4.104914 1.102926 5.138007 4.387213 5.715967 6.135221 5.321393 0.000000 4.631940 7.324546 7.266882 2.994361 2.135546 4.305479 3.641429 6.630877 3.252147 4.164192 3.258230 1.103074 5.679135 3.091709 4.486796 5.191276 5.089662 1.788705 0.000000 4.078959 6.733524 6.540740 2.849651 2.129398 4.264632 3.785505 5.997001 3.303982 4.040589 2.993433 1.103183 5.652960 3.096181 4.233351 4.681104 4.926342 1.798471 1.816172 0.000000 5.809375 9.293265 7.625369 4.220516 4.078451 2.117221 3.179769 8.037088 2.876128 3.229824 5.528167 5.336277 1.103027 6.804061 7.755312 7.212467 3.658541 5.262356 6.107003 5.837937 0.000000 5.182788 8.507483 6.743131 3.973094 4.358720 2.114906 4.220042 7.242581 3.479827 2.664382 5.112891 5.799213 1.100006 6.420395 7.212961 6.546058 2.610508 6.025411 6.384593 6.314491 1.792830 0.000000 6.047388 9.544207 8.046649 4.225481 4.084238 2.117646 3.181858 8.330548 2.877450 3.231673 5.558536 5.379868 1.102923 6.703095 7.764717 7.389925 3.663050 5.360688 5.867060 6.137538 1.802181 1.793602 0.000000 3.357496 5.191359 5.629988 3.061524 3.342923 5.141146 5.572954 4.728033 4.714214 4.326341 2.227454 2.989906 6.584567 1.087112 2.260613 3.318547 4.826368 4.039593 2.465897 2.943070 7.196517 6.936229 6.950329 0.000000 3.346642 2.854367 4.241458 4.701248 5.517544 6.877918 7.893865 2.999127 6.853133 5.711915 3.318615 5.386349 8.232633 2.272385 1.087297 2.206519 5.746211 6.465419 5.119452 4.944764 8.833131 8.283159 8.803341 2.743547 0.000000 6.538309 10.081252 8.936260 4.322499 3.318839 2.836297 1.027947 8.963806 2.014925 4.083115 5.677306 4.005449 2.958116 6.580821 7.859489 7.797055 5.018913 3.453407 4.648766 4.784834 2.794951 4.058091 2.797392 6.550272 8.829203 0.000000 1.2267997 0.2678978 0.2259894 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6038 LenP2D= 20275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.93D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -808.374166136196 -807.453254424164 0.920911712032 -808.230202279502 -0.776947855338 -808.184061235823 0.046141043679 -808.814144538289 -0.630083302467 -808.785961487861 0.028183050428 -808.832951954689 -0.046990466828 -808.843191612476 -0.010239657787 -808.843809293908 -0.000617681432 -808.843849045228 -0.000039751319 -808.843873605154 -0.000024559926 -808.843876970376 -0.000003365222 -808.843834245379 0.000042724997 -808.843833970702 0.000000274677 -808.843834389514 -0.000000418812 -808.843834414542 -0.000000025028 -808.843834516011 -0.000000101469 -808.843834528443 -0.000000012432 -808.843834529000 -0.000000000557 -808.843834529049 -0.000000000049 -808.843834529057 -0.000000000008 -808.843834529 21 8.058578103591e+02 -4.054648749182e+03 1.348441371903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.94232259e+00 -7.56418585e-01 5.21032569e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001336347 -0.000519388 0.011125372 -0.103979551 -0.003549512 0.022185255 0.043241502 -0.004881580 -0.093875840 -0.001998024 -0.021256388 -0.008864905 0.016700692 0.007136791 -0.022875855 -0.016737163 0.001570470 -0.003445438 -0.002833241 0.011546302 0.009474307 0.052701185 0.007165098 0.066586000 -0.010160075 -0.022836025 0.000579745 -0.001248082 0.014539284 0.012900683 0.015534930 0.002362346 -0.012320718 -0.004328061 0.015560255 0.024283569 0.013101412 -0.003563057 -0.000525132 0.000247849 0.000434406 0.003378058 -0.006155907 0.000281476 0.003822857 0.003218776 -0.000145991 -0.008937363 0.002738551 0.006220765 0.006831246 -0.003891799 -0.007485073 -0.006840180 0.003858181 -0.001465770 -0.001689276 0.002211863 -0.005252243 -0.004785375 -0.003006116 -0.000877321 0.003400898 -0.004069439 0.003543789 0.004681566 -0.003566822 0.002792550 -0.001661814 0.002449761 -0.000050906 0.003549962 -0.001865653 -0.000431740 -0.001140793 0.009171576 -0.000838536 -0.005836827 0.103979551 0.021013224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.869948420797 -808.869971675773 -0.000023254975 -808.869971449224 0.000000226549 -808.869971604849 -0.000000155625 -808.869971701902 -0.000000097052 -808.869971843260 -0.000000141359 -808.869971844654 -0.000000001394 -808.869971844704 -0.000000000050 -808.869971844706 -0.000000000002 -808.869971844720 -0.000000000014 -808.869971845 10 8.055392600220e+02 -4.045344608445e+03 1.343866203897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -19.023998 -18.924366 -18.923860 -14.343095 -14.316056 -14.266012 -14.262156 -14.139704 -10.196389 -10.194477 -10.191569 -10.168194 -10.110198 -10.101359 -10.094145 -10.093387 -1.244312 -1.225724 -1.203997 -1.083595 -1.081515 -1.034165 -0.968793 -0.928733 -0.912963 -0.873889 -0.841761 -0.809549 -0.774404 -0.756179 -0.734189 -0.705755 -0.675425 -0.653980 -0.646717 -0.629153 -0.622741 -0.613830 -0.610958 -0.597156 -0.582959 -0.570466 -0.565322 -0.555442 -0.549802 -0.538779 -0.535370 -0.518650 -0.517568 -0.494142 -0.459029 -0.435643 -0.398633 -0.386342 -0.385051 -0.377479 -0.361791 -0.356234 -0.276832 -0.249461 -0.195298 -0.164552 -0.150606 -0.132651 -0.104719 -0.100132 -0.089930 -0.076662 -0.066142 -0.062088 -0.056491 -0.051384 -0.038057 -0.028035 -0.016512 -0.010352 -0.000149 0.002455 0.009104 0.022769 0.027323 0.037163 0.043206 0.055480 0.060477 0.076312 0.084047 0.091500 0.101507 0.115289 0.122655 0.128916 0.131428 0.147620 0.151052 0.163828 0.169104 0.174788 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2.631533 2.878382 2.661938 2.727892 2.689700 2.811680 2.889061 2.582098 2.794947 2.617264 2.542196 2.672013 2.582543 3.013912 2.687948 2.764778 2.665925 2.777544 3.247169 3.550203 3.809539 3.880445 3.403228 3.527359 3.936457 4.907798 5.440601 5.346731 57.401002 57.396795 57.400996 57.400768 57.393515 57.393013 57.402738 57.387306 80.067909 80.084396 80.078014 80.053237 80.067007 105.848043 105.847042 105.838770 8.055392600220D+02 PT3623S Tue Oct 3 20:59:08 2017 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 O O O N N N N N C C C C C C C C H H H H H H H H H H -0.221162 -0.128140 -0.134345 -0.143194 -0.080779 -0.153551 -0.253453 0.079020 0.217554 0.010883 0.385925 -0.637791 -0.612821 -0.294470 -0.253068 0.266000 0.337632 0.308628 0.270469 0.264774 0.285499 0.268039 0.280954 0.310620 0.317126 0.309652 1.00000 -14.26601 -14.26216 -14.13970 -10.19639 -10.19448 -10.19157 -10.16819 -10.11020 -10.10136 -10.09415 -10.09339 -1.24431 -1.22572 -1.20400 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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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13241 0.85921 0.96212 0.89323 1.03641 1.22987 1.15122 0.22915 0.42813 0.30748 1.13282 0.85873 0.99944 0.93633 0.88496 1.07208 1.30948 0.17729 0.36402 0.41833 1.13282 0.85873 0.99895 0.93510 1.27861 1.02781 0.96182 0.39026 0.34451 0.23011 1.15912 0.83107 0.83389 0.68158 0.99133 1.03225 1.07177 0.01303 0.19538 0.23157 1.15918 0.83109 0.82568 0.71803 0.91368 1.03294 1.10908 0.09171 0.20534 0.26101 1.15922 0.83105 0.83396 0.69099 0.98681 1.03989 1.04985 0.04100 0.24613 0.27364 1.15962 0.83059 0.87384 0.75099 0.93513 1.01485 1.02155 0.04893 0.33589 0.34062 1.15960 0.83055 0.89264 0.62124 0.96834 0.99008 0.97311 0.07449 0.28801 0.13964 1.17441 0.81446 0.78142 0.11061 0.87601 0.83788 0.82733 -0.00829 0.15570 0.16542 1.17431 0.81433 0.78406 0.41028 0.82596 0.89176 0.86942 0.01768 0.12536 0.11679 1.17425 0.81434 0.76955 0.20911 0.81123 0.93701 0.81860 -0.09014 0.19637 -0.03563 1.17421 0.81441 0.73702 0.72717 0.98732 0.83975 0.87919 0.18939 0.13018 0.13440 1.17423 0.81442 0.73876 0.72335 0.81685 0.95498 0.92847 0.09910 0.18242 0.16691 1.17434 0.81422 0.75535 0.52968 0.87570 0.80904 0.94755 -0.01210 0.21757 0.15047 1.17438 0.81418 0.76209 0.52984 0.96300 0.77288 0.88105 0.12438 0.18293 0.06130 1.17440 0.81408 0.78497 0.25438 0.70514 0.91090 0.90517 -0.03706 0.17314 0.00181 0.49490 0.16196 0.49460 0.19116 0.50856 0.23357 0.50523 0.22669 0.50314 0.21075 0.50536 0.23008 0.50326 0.21188 0.50345 0.20581 0.49770 0.18037 0.48825 0.21396 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 O O O N N N N N C C C C C C C C H H H H H H H H H H -0.229234 -0.153484 -0.158723 -0.040982 -0.147749 -0.152542 -0.312014 0.062311 0.265071 -0.029961 0.395314 -0.613030 -0.599502 -0.261818 -0.266031 0.313063 0.343143 0.314240 0.257868 0.268078 0.286107 0.264558 0.284863 0.290733 0.321931 0.297793 1.00000 3.71882516e+00 -4.91972996e-01 8.41173559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4523 -1.2505 2.1380 9.7714 -52.9470 -83.8334 -87.9691 -12.9941 -23.0466 3.5509 21.9695 -8.9169 -13.0526 -12.9941 -23.0466 3.5509 180.6419 69.4454 110.7228 0.9802 3.1732 18.7574 13.2743 37.8051 25.7565 25.1916 -3447.9486 -560.4896 -1026.3311 -485.6490 -705.8799 -309.3614 -268.2077 -452.2936 -314.3762 -785.3401 -896.3721 -258.8470 -124.4965 -145.9677 -158.8048 0 -808.8699718 4.719E-9 1.656E-5 16.3337986,-6.6294942,-9.7043043,-9.6608298,-17.1345512,2.6399864 C01 [X(C8H10N5O3)] 3.4516185 0.0623352 1.4737594 @ 0.000026435 -0.000018731 0.000009220 0.000010374 0.000005859 -0.000001787 0.000002854 0.000006228 -0.000000961 0.000040675 0.000050523 -0.000003421 -0.000035700 -0.000031891 -0.000015211 0.000006219 -0.000028549 -0.000001567 -0.000010735 -0.000048395 0.000033173 -0.000020343 -0.000003841 -0.000028334 0.000007115 0.000055014 0.000001628 -0.000004618 -0.000015178 -0.000002545 -0.000008587 -0.000009233 -0.000011767 0.000028231 -0.000003927 -0.000009101 -0.000015328 0.000007807 0.000010047 -0.000002190 -0.000004954 -0.000004270 0.000012235 0.000006905 0.000006547 -0.000020720 0.000020715 0.000015015 -0.000006167 0.000008882 -0.000000188 -0.000004921 0.000007819 0.000019228 -0.000000889 -0.000002792 0.000004918 0.000000116 -0.000007722 -0.000000842 0.000001865 -0.000001380 -0.000000360 -0.000001448 0.000000840 0.000003088 0.000001036 0.000001766 -0.000004250 -0.000001688 -0.000009189 0.000003058 -0.000003944 -0.000001391 -0.000003242 0.000000123 0.000014816 -0.000018074 214.1172999999999 AuxInfo=1/0/N:13,12,14,15,10,11,16,9,7,6,5,4,8,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,14.1,15.1/rA:26OO1O1NNNN2NC3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s4;;;s2s3;s5s6s7;s4s6;s1s4;s5;s6;s11;s14;s1s8s15;s10;s12;s12;s12;s13;s13;s13;s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000116362 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H10N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1172999999999 1 1 AuxInfo=1/0/N:13,12,14,15,10,11,16,9,7,6,5,4,8,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,14.1,15.1/rA:26OO1O1NNNN2NC3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s4;;;s2s3;s5s6s7;s4s6;s1s4;s5;s6;s11;s14;s1s8s15;s10;s12;s12;s12;s13;s13;s13;s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20697.inp" -scrdir="/scratch/" chk=000116362-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 000116362 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000100 0.000032 0.121122 0.033081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.110188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.0692000621 180 424 180 58 58 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 26 26 26 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 0 214.1172999999999 AuxInfo=1/0/N:13,12,14,15,10,11,16,9,7,6,5,4,8,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,14.1,15.1/rA:26OO1O1NNNN2NC3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s4;;;s2s3;s5s6s7;s4s6;s1s4;s5;s6;s11;s14;s1s8s15;s10;s12;s12;s12;s13;s13;s13;s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579627 0.000000 2.693967 2.305042 0.000000 2.337713 5.821314 4.961418 0.000000 3.624922 6.987554 6.268304 1.415679 0.000000 4.099886 7.668919 6.319047 2.210050 2.259285 0.000000 5.793033 9.279960 8.295429 3.535837 2.381687 2.531060 0.000000 2.435992 1.289604 1.287262 4.756132 5.995680 6.475076 8.212860 0.000000 4.565237 8.092041 7.059665 2.311242 1.422542 1.469754 1.280572 6.997418 0.000000 2.821680 6.359736 5.049075 1.356570 2.251544 1.350081 3.572712 5.166864 2.313206 0.000000 1.401485 4.535667 4.063851 1.404087 2.500489 3.568596 4.828364 3.588016 3.664134 2.463584 0.000000 4.324485 7.268199 6.952449 2.557720 1.462197 3.687920 2.978188 6.459433 2.562564 3.659483 3.067807 0.000000 5.276971 8.771784 7.173509 3.642515 3.679316 1.472417 3.162283 7.528013 2.578730 2.530869 4.946820 5.055234 0.000000 2.306008 4.297574 4.554144 2.586632 3.278432 4.782113 5.645201 3.703845 4.620034 3.768667 1.389141 3.284702 6.200585 0.000000 2.301216 2.930854 3.683054 3.659616 4.571030 5.819476 6.952125 2.590321 5.863192 4.640018 2.261464 4.621608 7.163534 1.441637 0.000000 1.405525 2.316655 2.346916 3.513862 4.685746 5.454173 6.984544 1.451243 5.795625 4.172138 2.222992 5.077415 6.661372 2.267921 1.385197 0.000000 2.656683 5.957832 4.414248 2.155130 3.293886 2.185575 4.604840 4.722266 3.370614 1.087064 2.796213 4.648651 2.916495 4.104674 4.687518 3.968432 0.000000 5.308779 8.323828 7.916437 3.385868 2.044367 3.946080 2.476419 7.490367 2.570110 4.263980 4.104914 1.102926 5.138006 4.387212 5.715967 6.135222 5.321392 0.000000 4.631940 7.324546 7.266882 2.994361 2.135546 4.305479 3.641428 6.630877 3.252146 4.164192 3.258230 1.103073 5.679135 3.091709 4.486796 5.191276 5.089662 1.788705 0.000000 4.078959 6.733524 6.540740 2.849651 2.129399 4.264632 3.785505 5.997001 3.303981 4.040589 2.993433 1.103183 5.652960 3.096181 4.233351 4.681105 4.926341 1.798470 1.816172 0.000000 5.809375 9.293266 7.625370 4.220517 4.078450 2.117221 3.179768 8.037089 2.876128 3.229825 5.528167 5.336277 1.103027 6.804061 7.755312 7.212468 3.658542 5.262355 6.107002 5.837937 0.000000 5.182789 8.507484 6.743132 3.973094 4.358719 2.114906 4.220042 7.242581 3.479827 2.664383 5.112891 5.799213 1.100006 6.420395 7.212961 6.546059 2.610509 6.025411 6.384592 6.314491 1.792830 0.000000 6.047389 9.544208 8.046650 4.225481 4.084238 2.117646 3.181858 8.330548 2.877451 3.231673 5.558536 5.379868 1.102922 6.703095 7.764718 7.389925 3.663050 5.360688 5.867060 6.137538 1.802181 1.793601 0.000000 3.357496 5.191359 5.629989 3.061525 3.342923 5.141146 5.572954 4.728033 4.714214 4.326341 2.227455 2.989906 6.584568 1.087112 2.260614 3.318548 4.826369 4.039593 2.465897 2.943069 7.196518 6.936229 6.950329 0.000000 3.346642 2.854367 4.241458 4.701247 5.517543 6.877918 7.893864 2.999126 6.853132 5.711915 3.318615 5.386349 8.232633 2.272384 1.087296 2.206519 5.746211 6.465418 5.119451 4.944764 8.833131 8.283160 8.803340 2.743546 0.000000 6.538309 10.081253 8.936261 4.322499 3.318839 2.836297 1.027947 8.963806 2.014925 4.083115 5.677306 4.005449 2.958116 6.580821 7.859489 7.797055 5.018913 3.453406 4.648766 4.784834 2.794950 4.058091 2.797392 6.550273 8.829202 0.000000 C8H10N5O3(1+) 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 0 214.1172999999999 AuxInfo=1/0/N:13,12,14,15,10,11,16,9,7,6,5,4,8,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,14.1,15.1/rA:26OO1O1NNNN2NC3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s4;;;s2s3;s5s6s7;s4s6;s1s4;s5;s6;s11;s14;s1s8s15;s10;s12;s12;s12;s13;s13;s13;s14;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2268000 0.2678978 0.2259894 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= 6786 NPrTT= 35346 LenC2= 6038 LenP2D= 20275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.93D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -808.363304050190 -808.241719487343 0.121584562847 -807.745065057181 0.496654430163 -805.994110084767 1.750954972413 -805.994206874331 -0.000096789564 -803.686385247354 2.307821626977 -806.100176833363 -2.413791586009 -785.633183995379 20.466992837984 -806.702984342104 -21.069800346725 -808.584644387459 -1.881660045355 -808.115998994636 0.468645392823 -808.664295981404 -0.548296986768 -808.845289141654 -0.180993160250 -808.839666670999 0.005622470655 -808.851916203736 -0.012249532737 -808.869877326905 -0.017961123169 -808.869937320113 -0.000059993208 -808.869953015156 -0.000015695043 -808.869955633165 -0.000002618010 -808.869955914536 -0.000000281371 -808.869955984710 -0.000000070174 -808.869955993913 -0.000000009203 -808.869955996221 -0.000000002308 -808.869955996373 -0.000000000152 -808.869955996387 -0.000000000014 -808.869955996 25 8.055393538970e+02 -4.045344812403e+03 1.343866302448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.74D-15 1.23D-09 XBig12= 8.88D+02 2.21D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 5.29D+02 6.34D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 1.41D+00 1.17D-01. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 1.20D-03 3.57D-03. 63 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 1.76D-07 4.03D-05. 13 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 1.93D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 5.33D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.006 11.603 141.791 -3.666 -5.470 66.011 496.674 62.170 338.387 -14.132 -29.390 109.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1339.900S Tue Oct 3 21:04:55 2017 -19.02400 -18.92437 -18.92386 -14.34310 -14.31604 -14.26601 -14.26215 -14.13971 -10.19638 -10.19448 -10.19156 -10.16819 -10.11019 -10.10136 -10.09414 -10.09339 -1.24431 -1.22572 -1.20399 -1.08359 -1.08151 -1.03417 -0.96879 -0.92873 -0.91296 -0.87389 -0.84176 -0.80955 -0.77440 -0.75618 -0.73419 -0.70575 -0.67542 -0.65398 -0.64671 -0.62915 -0.62274 -0.61383 -0.61096 -0.59715 -0.58296 -0.57047 -0.56532 -0.55544 -0.54980 -0.53878 -0.53537 -0.51865 -0.51757 -0.49414 -0.45903 -0.43565 -0.39863 -0.38634 -0.38505 -0.37748 -0.36179 -0.35623 -0.27683 -0.24946 -0.19530 -0.16455 -0.15060 -0.13265 -0.10471 -0.10012 -0.08992 -0.07666 -0.06614 -0.06209 -0.05648 -0.05138 -0.03805 -0.02803 -0.01650 -0.01033 -0.00011 0.00245 0.00911 0.02277 0.02735 0.03724 0.04323 0.05549 0.06049 0.07636 0.08407 0.09150 0.10155 0.11528 0.12269 0.12892 0.13142 0.14762 0.15106 0.16381 0.16911 0.17486 0.19103 0.19420 0.20533 0.21448 0.22310 0.23403 0.23878 0.25827 0.26863 0.27286 0.28331 0.30293 0.30524 0.32875 0.32991 0.36626 0.37786 0.39872 0.40917 0.42887 0.43782 0.44739 0.46290 0.48186 0.49559 0.50105 0.52865 0.54283 0.54535 0.57981 0.60244 0.61918 0.62641 0.63676 0.64464 0.67465 0.69587 0.70252 0.72612 0.72780 0.73046 0.76954 0.77622 0.78492 0.80858 0.83617 0.87925 0.88866 0.90261 0.91347 0.92482 0.95198 1.00281 1.01009 1.04235 1.09263 1.16004 1.17639 1.19216 1.22104 1.23268 1.25680 1.32231 1.45091 1.56276 1.62689 22.12619 22.20944 22.24575 22.25954 22.35668 22.38492 22.39384 22.53973 31.20062 31.23041 31.26535 31.29078 31.36837 41.31709 41.33286 41.42794 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 O O O N N N N N C C C C C C C C H H H H H H H H H H -0.229197 -0.153468 -0.158716 -0.041004 -0.147869 -0.152516 -0.312042 0.062285 0.265177 -0.029947 0.395297 -0.612948 -0.599476 -0.261772 -0.265955 0.313044 0.343077 0.314207 0.257846 0.268067 0.286090 0.264542 0.284855 0.290733 0.321891 0.297800 1.00000 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 O O O N N N N N C C C C C C C C -0.229197 -0.153468 -0.158716 -0.041004 -0.147869 -0.152516 -0.014242 0.062285 0.265177 0.313130 0.395297 0.227171 0.236012 0.028961 0.055936 0.313044 1.00000 -3.65143013e+00 2.18477395e-01 -8.42013470e-01 2.46005543e+02 1.16028806e+01 1.41791155e+02 -3.66564934e+00 -5.46973707e+00 6.60110207e+01 -11.9572 -5.2665 -2.4883 -0.0008 -0.0007 -0.0004 11.1980 48.7617 62.0929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8779 48.7546 62.0824 86.2220 99.5737 103.8028 148.6263 161.4623 177.9589 206.4211 239.3032 251.7236 281.3690 318.3396 347.2922 383.2927 443.2534 509.4886 534.3112 549.9887 560.0575 587.3214 627.0043 651.9467 659.7499 684.8370 733.3468 736.1722 792.8190 817.2484 827.5019 839.3570 905.3819 907.4494 914.8427 996.1886 1030.0154 1043.2866 1064.6998 1123.7753 1125.6384 1127.9464 1171.2775 1182.8461 1206.9951 1221.2947 1267.7789 1297.3864 1330.8378 1349.9374 1378.0033 1401.4263 1430.8265 1438.0788 1459.3723 1469.9163 1478.7124 1484.1798 1515.0888 1567.4463 1603.1604 1741.9543 2997.9959 3011.7645 3100.3257 3107.9585 3111.6313 3138.6816 3244.9423 3249.3203 3259.2241 3513.7772 4.9677 7.2189 6.4145 3.6944 3.0212 1.2136 4.6936 3.8901 5.1827 1.2840 3.9801 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