Gaussian 09 GINC-KIMIK2067 CBGUSER 000263733 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:8,18,16,17,14,15,10,11,12,13,9,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:26N1N1N1N1CCCCC3C2C2C2C2C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s9;s9;s14;s15;s16s17;s8;s8;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9219.inp" -scrdir="/scratch/" chk=000263733.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263733 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 14 14 15 15 16 16 17 17 18 10 11 12 13 6 7 8 9 7 10 11 12 13 19 20 21 14 15 16 22 17 23 18 24 18 25 26 1.1537 1.1538 1.1538 1.1537 1.5562 1.5562 1.5038 1.4962 1.5612 1.4479 1.4478 1.4478 1.4479 1.0993 1.1025 1.1025 1.4023 1.4022 1.3974 1.0898 1.3975 1.0897 1.3988 1.0903 1.3987 1.0903 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 19 19 20 5 5 14 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 9 9 10 11 10 11 11 12 13 12 13 13 19 20 21 20 21 21 14 15 15 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 118.398 119.084 118.4099 119.0813 112.4571 120.1572 119.1918 118.3009 118.7529 111.6779 119.2001 120.1544 118.7518 118.303 111.6743 114.3473 110.9621 110.968 106.8089 106.8069 106.5291 119.8997 119.8966 120.1509 119.7565 120.4221 119.8211 119.7563 120.4328 119.8106 120.1708 119.8025 120.0263 120.1704 119.7923 120.0369 119.9884 120.0001 120.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 1 2 3 4 1 2 3 4 10 11 12 13 10 11 12 13 6 6 7 7 6 6 7 7 4 3 2 1 4 3 2 1 -1 -1 -1 -1 -2 -2 -2 -2 180.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7194 180.716 180.7305 179.7702 179.7377 180.2556 180.2342 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 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 10 10 11 11 5 5 15 15 5 5 14 14 9 9 22 22 9 9 23 23 14 14 24 24 15 15 25 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 19 20 21 19 20 21 19 20 21 14 15 14 15 14 15 12 13 12 13 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26 -144.4424 0.0437 -1.5381 142.948 -0.0298 144.4585 -142.9489 1.5394 -34.916 85.9656 -155.7995 34.6204 155.5021 -86.263 179.8585 -59.2598 58.975 -56.2864 126.3545 -126.3422 56.2987 88.6766 -88.6825 140.7032 -0.0047 -0.01 -140.7179 -178.2795 1.9369 -0.9272 179.2892 178.2784 -1.9397 0.926 -179.2921 0.3583 -179.3982 -179.8568 0.3867 -0.356 179.4027 179.8608 -0.3805 0.2095 -179.6739 179.9655 0.082 -0.2107 179.6728 -179.9688 -0.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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= 7750 NPrTT= 40872 LenC2= 7179 LenP2D= 24785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.10D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00711 0.00816 0.01454 0.01456 0.01456 0.01456 0.01456 0.01677 0.02000 0.02087 0.02106 0.02106 0.02109 0.02115 0.02121 0.02152 0.02268 0.02304 0.03680 0.03942 0.04466 0.04896 0.05595 0.06044 0.06748 0.07155 0.07705 0.08049 0.12586 0.15152 0.15378 0.16000 0.16000 0.16000 0.16000 0.16007 0.16017 0.16038 0.20455 0.21938 0.21999 0.22002 0.23614 0.24235 0.24853 0.25084 0.26188 0.26510 0.31396 0.32939 0.33411 0.33418 0.33772 0.34777 0.34786 0.34816 0.34841 0.34899 0.38063 0.38527 0.38530 0.38616 0.41675 0.41703 0.45391 0.45877 0.45887 0.47842 1.07587 1.31956 1.31984 1.32010 RFO step: Lambda=-8.33344609D-08. 1 2 0.00034339 0.00000007 0.00000007 0.00000005 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 A45 A46 A47 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 2.25437 2.25443 2.25443 2.25437 2.96534 2.96519 2.89115 2.85624 3.05512 2.74421 2.74307 2.74306 2.74421 2.08391 2.08559 2.08554 2.67729 2.67723 2.66670 2.07178 2.66668 2.07174 2.67175 2.06907 2.67176 2.06908 2.06962 2.04235 2.06870 2.04228 2.06868 1.99202 2.09983 2.07117 2.03024 2.04876 1.99165 2.07113 2.10005 2.04859 2.03017 1.99163 1.97570 1.90739 1.90735 1.89350 1.89353 1.88424 2.09497 2.09506 2.08824 2.09649 2.09806 2.08861 2.09644 2.09817 2.08855 2.09678 2.08957 2.09683 2.09685 2.08959 2.09673 2.09149 2.09586 2.09583 3.15570 3.15295 3.15285 3.15581 3.12706 3.12856 3.15457 3.15632 -2.57965 0.02451 -0.08227 2.52189 -0.02476 2.57970 -2.52200 0.08246 -0.61604 1.49635 -2.72844 0.61712 2.72952 -1.49528 -3.14112 -1.02873 1.02966 -0.99822 2.25010 -2.25128 0.99704 1.51692 -1.51795 2.44901 0.00032 -0.00006 -2.44875 -3.04835 0.10057 -0.01307 3.13586 3.04838 -0.10046 0.01310 -3.13575 0.00659 -3.13037 3.14089 0.00394 -0.00666 3.13037 -3.14104 -0.00401 -0.00008 -3.13658 3.13686 0.00036 0.00011 3.13662 -3.13690 -0.00039 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 0.00013 0.00012 0.00009 -0.00009 -0.00008 -0.00006 -0.00004 -0.00004 -0.00006 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 0.00012 0.00006 0.00008 -0.00007 -0.00006 -0.00005 0.00009 0.00005 -0.00006 -0.00006 -0.00005 -0.00013 -0.00006 -0.00005 0.00010 0.00010 0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00017 0.00019 0.00007 -0.00002 -0.00018 0.00021 0.00005 -0.00015 0.00004 -0.00002 0.00017 -0.00004 0.00013 -0.00015 0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 -0.00013 -0.00007 0.00000 0.00006 -0.00005 0.00000 -0.00026 -0.00002 0.00000 0.00024 -0.00001 0.00013 -0.00006 0.00008 0.00001 -0.00014 0.00007 -0.00008 0.00005 0.00000 -0.00009 -0.00014 -0.00006 0.00000 0.00009 0.00015 -0.00004 -0.00023 0.00002 -0.00017 0.00004 0.00023 -0.00001 0.00017 0.00007 0.00007 0.00007 0.00007 -0.00010 -0.00012 -0.00012 0.00014 -0.00040 0.00006 0.00007 0.00007 0.00006 0.00004 0.00002 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00021 0.00012 0.00015 0.00009 -0.00031 0.00018 0.00010 -0.00011 -0.00005 -0.00012 0.00008 0.00013 -0.00006 -0.00006 -0.00010 0.00016 0.00010 0.00012 -0.00016 -0.00016 -0.00008 -0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00019 0.00004 0.00043 0.00003 0.00034 0.00015 0.00006 -0.00012 -0.00015 0.00015 -0.00023 0.00007 -0.00024 -0.00004 -0.00002 0.00018 0.00018 0.00016 0.00019 0.00018 0.00016 0.00019 0.00011 0.00009 0.00012 -0.00016 -0.00005 -0.00011 0.00000 -0.00006 0.00005 -0.00043 -0.00008 0.00002 0.00037 -0.00005 0.00009 -0.00017 -0.00002 0.00006 -0.00012 0.00018 0.00000 0.00010 0.00002 -0.00004 -0.00012 -0.00012 -0.00003 0.00006 0.00015 -0.00005 0.00001 0.00004 0.00009 0.00006 0.00000 -0.00003 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00003 0.00005 -0.00047 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00002 0.00019 0.00008 0.00012 0.00004 -0.00019 0.00024 0.00018 -0.00018 -0.00011 -0.00017 0.00016 0.00018 -0.00011 -0.00012 -0.00015 0.00003 0.00004 0.00007 -0.00006 -0.00006 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00021 0.00062 0.00010 0.00031 -0.00003 0.00027 -0.00007 -0.00030 0.00018 -0.00025 0.00024 -0.00028 0.00008 -0.00017 0.00019 0.00019 0.00017 0.00020 0.00007 0.00005 0.00008 0.00005 0.00002 0.00006 -0.00029 -0.00013 -0.00011 0.00006 -0.00011 0.00006 -0.00069 -0.00010 0.00001 0.00061 -0.00006 0.00023 -0.00023 0.00005 0.00007 -0.00026 0.00024 -0.00009 0.00015 0.00002 -0.00013 -0.00027 -0.00018 -0.00003 0.00015 0.00029 -0.00009 -0.00021 0.00005 -0.00008 0.00010 0.00023 -0.00005 0.00008 2.25439 2.25445 2.25445 2.25439 2.96538 2.96519 2.89111 2.85630 3.05465 2.74421 2.74310 2.74308 2.74421 2.08388 2.08558 2.08553 2.67724 2.67718 2.66668 2.07175 2.66666 2.07172 2.67171 2.06906 2.67171 2.06906 2.06960 2.04253 2.06878 2.04240 2.06872 1.99183 2.10007 2.07135 2.03007 2.04865 1.99149 2.07130 2.10023 2.04848 2.03005 1.99148 1.97573 1.90744 1.90741 1.89344 1.89346 1.88421 2.09497 2.09503 2.08826 2.09648 2.09808 2.08860 2.09643 2.09818 2.08855 2.09678 2.08957 2.09682 2.09685 2.08959 2.09673 2.09149 2.09586 2.09583 3.15599 3.15316 3.15347 3.15591 3.12738 3.12853 3.15484 3.15625 -2.57995 0.02470 -0.08252 2.52213 -0.02504 2.57978 -2.52217 0.08265 -0.61585 1.49652 -2.72824 0.61720 2.72957 -1.49519 -3.14107 -1.02870 1.02972 -0.99851 2.24997 -2.25139 0.99709 1.51681 -1.51789 2.44832 0.00022 -0.00004 -2.44814 -3.04841 0.10079 -0.01329 3.13591 3.04846 -0.10072 0.01334 -3.13583 0.00674 -3.13035 3.14076 0.00367 -0.00684 3.13034 -3.14089 -0.00372 -0.00016 -3.13680 3.13691 0.00028 0.00021 3.13684 -3.13694 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.001166 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.260530e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 14 14 15 15 16 16 17 17 18 10 11 12 13 6 7 8 9 7 10 11 12 13 19 20 21 14 15 16 22 17 23 18 24 18 25 26 1.193 1.193 1.193 1.193 1.5692 1.5691 1.5299 1.5115 1.6167 1.4522 1.4516 1.4516 1.4522 1.1028 1.1036 1.1036 1.4168 1.4167 1.4112 1.0963 1.4111 1.0963 1.4138 1.0949 1.4138 1.0949 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 19 19 20 5 5 14 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 9 9 10 11 10 11 11 12 13 12 13 13 19 20 21 20 21 21 14 15 15 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 117.0179 118.5277 117.0143 118.5264 114.1341 120.3114 118.6694 116.3243 117.3852 114.1134 118.6671 120.3238 117.3758 116.32 114.112 113.199 109.2856 109.283 108.4894 108.4912 107.9587 120.033 120.0381 119.6474 120.1203 120.21 119.6684 120.1173 120.2165 119.6649 120.1365 119.7235 120.1395 120.1408 119.7248 120.1339 119.8335 120.0838 120.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 1 2 3 4 1 2 3 10 11 12 13 10 11 12 6 6 7 7 6 6 7 4 3 2 1 4 3 2 -1 -1 -1 -1 -2 -2 -2 180.8084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6509 180.6449 180.8145 179.1676 179.2533 180.7436 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 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 10 10 11 11 5 5 15 15 5 5 14 14 9 9 22 22 9 9 23 23 14 14 24 24 15 15 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 19 20 21 19 20 21 19 20 21 14 15 14 15 14 15 12 13 12 13 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 -147.8028 1.4045 -4.7137 144.4936 -1.4189 147.8059 -144.5 4.7247 -35.2966 85.7347 -156.3283 35.3586 156.39 -85.6731 -179.973 -58.9417 58.9953 -57.1937 128.9211 -128.9888 57.1259 86.9133 -86.972 140.3179 0.0184 -0.0032 -140.3028 -174.6578 5.7621 -0.7486 179.6714 174.6595 -5.756 0.7505 -179.665 0.3775 -179.3568 179.9599 0.2255 -0.3815 179.3571 -179.9683 -0.2297 -0.0044 -179.7129 179.7288 0.0204 0.0064 179.7148 -179.731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:8,18,16,17,14,15,10,11,12,13,9,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:26N1N1N1N1CCCCC3C2C2C2C2C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s9;s9;s14;s15;s16s17;s8;s8;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292300 0.000000 5.916105 4.089325 0.000000 4.053970 5.916298 4.292207 0.000000 3.644463 3.624853 3.625049 3.644458 0.000000 2.601494 2.601550 3.626587 3.618957 1.556177 0.000000 3.618947 3.626630 2.601551 2.601499 1.556198 1.561192 0.000000 4.945972 3.665231 3.665897 4.946192 1.503793 2.628502 2.628682 0.000000 3.718656 4.919702 4.919862 3.718560 1.496234 2.631357 2.631338 2.493811 0.000000 1.153695 3.409412 4.860196 3.636708 2.604188 1.447857 2.583973 3.873504 3.011560 0.000000 3.406966 1.153774 3.662128 4.856282 2.591472 1.447833 2.590008 2.978114 3.857884 2.396075 0.000000 4.856179 3.662183 1.153776 3.406911 2.591598 2.589993 1.447832 2.978589 3.857956 3.795818 2.954078 0.000000 3.636747 4.860371 3.409340 1.153697 2.604173 2.584004 1.447860 3.873690 3.011460 2.934105 3.795923 2.396026 0.000000 3.512091 5.238653 6.114319 4.710366 2.509367 3.194459 3.741538 3.316978 1.402291 3.115227 4.262020 5.034448 4.103117 0.000000 4.710620 6.114074 5.238716 3.512181 2.509262 3.741530 3.194412 3.316934 1.402214 4.103290 5.034306 4.261999 3.115214 2.430616 0.000000 4.366372 6.619229 7.329573 5.374427 3.791399 4.525808 4.925918 4.536955 2.421587 4.242219 5.643263 6.245258 5.010296 1.397358 2.800190 0.000000 5.374794 7.329459 6.619370 4.366420 3.791412 4.926022 4.525840 4.536996 2.421608 5.010579 6.245250 5.643320 4.242217 2.800199 1.397461 2.422570 0.000000 5.227748 7.546997 7.547087 5.227503 4.292199 5.245589 5.245529 5.038985 2.796367 5.068650 6.501473 6.501472 5.068450 2.423630 2.423623 1.398807 1.398699 0.000000 5.338775 3.093913 3.091429 5.337152 2.198356 2.811203 2.810023 1.099259 3.475366 4.207460 2.674133 2.671953 4.205955 4.289680 4.288219 5.572226 5.571185 6.114457 0.000000 5.124590 3.843849 4.692379 5.782609 2.159409 3.113870 3.529911 1.102467 2.759764 4.153674 3.296834 4.012559 4.737864 3.122142 3.748221 4.284591 4.758723 4.982106 1.767688 0.000000 5.782140 4.693284 3.849441 5.126720 2.159476 3.530680 3.116476 1.102460 2.757648 4.737821 4.013503 3.301483 4.155955 3.745056 3.120394 4.754971 4.282048 4.978632 1.767659 1.767042 0.000000 3.188641 4.637114 6.260147 5.262959 2.723755 3.001679 3.970089 3.395938 2.168315 2.826135 3.786480 5.207053 4.547023 1.089753 3.420378 2.157476 3.889937 3.409504 4.213339 2.995829 4.074778 0.000000 5.263371 6.260055 4.637308 3.189030 2.723802 3.970249 3.001834 3.396089 2.168355 4.547350 5.207061 3.786610 2.826390 3.420458 1.089748 3.889923 2.157453 3.409405 4.210931 4.077959 2.995788 4.324707 0.000000 4.698986 7.110979 8.258301 6.289493 4.665314 5.220039 5.829209 5.344799 3.409556 4.762764 6.214722 7.166590 5.944165 2.157741 3.890503 1.090314 3.410868 2.161434 6.342942 4.928497 5.645862 2.481193 4.980235 0.000000 6.289939 8.258078 7.110908 4.699055 4.665195 5.829233 5.219949 5.344705 3.409491 5.944451 7.166480 6.214592 4.762707 3.890508 2.157722 3.410954 1.090311 2.161447 6.341144 5.649770 4.926207 4.980247 2.480949 4.311757 0.000000 6.064550 8.599657 8.599785 6.064356 5.382258 6.305693 6.305655 6.093052 3.886406 6.030859 7.561012 7.561040 6.030701 3.410772 3.410860 2.160945 2.160969 1.090061 7.177291 5.983105 5.979501 4.308068 4.308067 2.489429 2.489681 0.000000 0.6777507 0.3609232 0.3285521 -10.05360 -10.01567 -9.99145 -9.99142 -9.98922 -9.98920 -9.95464 -9.93944 -9.93652 -9.93650 -9.93198 -9.93188 -9.93127 -0.93395 -0.90012 -0.89513 -0.89252 -0.88300 -0.81791 -0.74990 -0.74203 -0.71065 -0.70481 -0.65039 -0.61792 -0.58293 -0.58280 -0.54182 -0.52921 -0.48272 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191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05843 -14.05843 -14.05531 -14.05531 -10.05367 -10.05360 -10.01567 -9.99145 -9.99142 -9.98922 -9.98920 -9.95464 -9.93944 -9.93652 -9.93650 -9.93198 -9.93188 -9.93127 -0.93395 -0.90012 -0.89513 -0.89252 -0.88300 -0.81791 -0.74990 -0.74203 -0.71065 -0.70481 -0.65039 -0.61792 -0.58293 -0.58280 -0.54182 -0.52921 -0.48272 -0.46576 -0.45929 -0.43012 -0.42386 -0.41337 -0.40666 -0.39194 -0.38771 -0.36859 -0.36605 -0.36208 -0.35920 -0.35099 -0.34639 -0.34497 -0.34330 -0.34278 -0.33890 -0.33629 -0.33369 -0.33296 -0.30917 -0.30852 -0.25849 -0.25748 -0.10878 -0.08482 -0.07530 -0.06998 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0.05214 0.03988 -0.01037 -0.00009 -0.02053 0.00001 0.00008 -0.09460 -0.02208 0.00360 0.00383 0.00001 -0.00001 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.16042 0.82954 0.95563 0.75549 0.86284 0.86812 0.99113 0.17880 0.17724 0.15194 1.16042 0.82955 0.95428 0.75910 0.99256 0.87950 0.85114 0.15376 0.17490 0.18420 1.16042 0.82955 0.95428 0.75909 0.99407 0.87279 0.85635 0.15345 0.17547 0.18395 1.16042 0.82954 0.95564 0.75546 0.86205 0.87903 0.98101 0.17886 0.17512 0.15397 1.17436 0.81374 0.74457 0.52730 0.89136 0.81918 0.87469 -0.00751 0.11346 -0.03241 1.17414 0.81401 0.73106 0.50631 0.91357 0.84539 0.91734 0.02382 -0.11105 0.00929 1.17414 0.81401 0.73107 0.50631 0.91329 0.84373 0.91926 0.02297 -0.11638 0.01558 1.17417 0.81424 0.72396 0.72989 0.95084 0.94896 0.84436 0.19961 0.22284 0.11407 1.17429 0.81384 0.75064 0.40420 0.87028 0.94332 0.81380 -0.17885 -0.30212 0.20224 1.17446 0.81361 0.77311 0.30394 0.83797 0.85091 0.89728 0.20984 0.20630 0.16909 1.17447 0.81364 0.77409 0.29020 0.90025 0.85487 0.83097 0.17174 0.20388 0.22153 1.17447 0.81364 0.77410 0.29020 0.90096 0.85223 0.83289 0.17126 0.20631 0.21961 1.17446 0.81361 0.77312 0.30396 0.83768 0.85576 0.89271 0.21018 0.20332 0.17184 1.17434 0.81397 0.75185 0.55315 0.93430 0.93351 0.76654 0.08244 0.17555 0.23106 1.17434 0.81397 0.75184 0.55318 0.93448 0.93307 0.76679 0.08355 0.17252 0.23299 1.17438 0.81410 0.75659 0.52052 0.92409 0.94462 0.75316 0.02293 0.08862 0.22937 1.17438 0.81410 0.75659 0.52052 0.92388 0.94494 0.75304 0.02164 0.09115 0.22810 1.17440 0.81412 0.75750 0.53033 0.94837 0.91831 0.75015 0.14545 -0.03593 0.22947 0.50880 0.24044 0.50574 0.24054 0.50575 0.24041 0.51780 0.22975 0.51780 0.22972 0.51693 0.24154 0.51693 0.24154 0.51703 0.24024 -4.7957 -0.0773 -3.9517 6.2145 -109.1404 -109.7505 -112.6269 0.1870 6.1781 -0.0536 1.3655 0.7554 -2.1210 0.1870 6.1781 -0.0536 -126.3358 2.4251 -27.2813 -42.4627 1.8634 30.6299 15.8168 1.0332 -14.5610 1.1698 -2980.8527 -1279.7215 -962.6550 4.9830 68.3164 7.6308 -0.3501 -12.2972 8.0617 -773.2403 -694.3208 -430.9245 1.5864 42.3984 -1.5576 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 0 224.1765999999999 AuxInfo=1/0/N:8,18,16,17,14,15,10,11,12,13,9,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:26N1N1N1N1CCCCC3C2C2C2C2C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s9;s9;s14;s15;s16s17;s8;s8;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.425365 0.000000 5.987193 4.073099 0.000000 3.992750 5.987128 4.425221 0.000000 3.702384 3.662322 3.662214 3.702620 0.000000 2.645002 2.644470 3.684746 3.667558 1.569192 0.000000 3.667593 3.684971 2.644460 2.644997 1.569110 1.616701 0.000000 5.033813 3.653958 3.653711 5.033955 1.529928 2.642767 2.642645 0.000000 3.767764 4.977957 4.977913 3.768248 1.511458 2.648075 2.647986 2.552677 0.000000 1.192960 3.498117 4.905815 3.608385 2.621322 1.452174 2.608590 3.912003 3.026723 0.000000 3.489554 1.192993 3.666847 4.895109 2.599037 1.451573 2.622912 2.962114 3.881225 2.436851 0.000000 4.895197 3.667018 1.192991 3.489425 2.598927 2.622774 1.451564 2.961893 3.881146 3.809461 2.951846 0.000000 3.608332 4.905865 3.498108 1.192960 2.621411 2.608528 1.452172 3.912022 3.026893 2.904539 3.809443 2.436823 0.000000 3.608151 5.316694 6.184179 4.775317 2.536774 3.223889 3.788537 3.371881 1.416760 3.169443 4.304452 5.075260 4.142632 0.000000 4.773937 6.184217 5.316695 3.607613 2.536812 3.788237 3.223363 3.372449 1.416729 4.141767 5.075190 4.304230 3.168741 2.449502 0.000000 4.505411 6.714586 7.419701 5.484054 3.832110 4.583418 4.996274 4.589289 2.450534 4.335936 5.706603 6.307721 5.090107 1.411159 2.825768 0.000000 5.482607 7.419664 6.714598 4.505153 3.832093 4.996014 4.582989 4.589682 2.450457 5.089280 6.307620 5.706410 4.335451 2.825682 1.411144 2.446772 0.000000 5.370273 7.649803 7.649831 5.370984 4.339976 5.321729 5.321653 5.092926 2.831957 5.172322 6.574995 6.574953 5.172549 2.448195 2.448237 1.413831 1.413834 0.000000 5.392843 3.041583 3.041886 5.393201 2.210425 2.799269 2.799459 1.102760 3.520591 4.214893 2.625870 2.626165 4.215191 4.337383 4.338113 5.622346 5.622887 6.168316 0.000000 5.204419 3.826029 4.680374 5.849282 2.161958 3.101719 3.536267 1.103646 2.795973 4.178224 3.270073 3.995007 4.758327 3.150848 3.782162 4.305356 4.786226 5.005102 1.790543 0.000000 5.849068 4.680322 3.824897 5.204193 2.161904 3.536153 3.101046 1.103619 2.796334 4.758208 3.994922 3.269028 4.177802 3.782059 3.151975 4.786405 4.306432 5.005758 1.790540 1.785248 0.000000 3.274049 4.714853 6.322254 5.302335 2.750987 3.012980 4.014912 3.456760 2.184551 2.866459 3.824522 5.242509 4.568279 1.096338 3.445483 2.173684 3.922006 3.439064 4.266052 3.037028 4.123342 0.000000 5.300661 6.322444 4.715000 3.272492 2.751163 4.014485 3.012232 3.457810 2.184575 4.567160 5.242476 3.824295 2.865034 3.445512 1.096317 3.922070 2.173615 3.439048 4.267456 4.123950 3.038592 4.355791 0.000000 4.855617 7.210055 8.348224 6.398647 4.707186 5.276927 5.905395 5.394550 3.440682 4.867117 6.281418 7.231090 6.026476 2.173094 3.920662 1.094904 3.440349 2.179969 6.391151 4.946231 5.677390 2.496697 5.016966 0.000000 6.396844 8.348236 7.210156 4.854816 4.707223 5.905031 5.276389 5.395197 3.440628 6.025406 7.230971 6.281223 4.866294 3.920580 2.173097 3.440314 1.094908 2.179915 6.392057 5.677457 4.947603 5.016905 2.496636 4.347384 0.000000 6.225520 8.710137 8.710162 6.226230 5.434961 6.391212 6.391128 6.146075 3.927131 6.150185 7.643070 7.643020 6.150397 3.440408 3.440422 2.179612 2.179597 1.095194 7.231569 6.004122 6.004803 4.342422 4.342354 2.512574 2.512458 0.000000 0.6631178 0.3484921 0.3227203 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= 193 193 193 193 193 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 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= 7750 NPrTT= 40872 LenC2= 7167 LenP2D= 24655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.845169280828 -755.566134890067 0.279034390760 -755.951216888432 -0.385081998364 -756.120276217154 -0.169059328722 -756.121627121411 -0.001350904257 -756.122786506724 -0.001159385313 -756.122902952483 -0.000116445760 -756.122909602262 -0.000006649778 -756.122791997380 0.000117604882 -756.122792109117 -0.000000111736 -756.122792173669 -0.000000064553 -756.122792479961 -0.000000306291 -756.122792537291 -0.000000057331 -756.122792537745 -0.000000000453 -756.122792537939 -0.000000000194 -756.122792537995 -0.000000000056 -756.122792538005 -0.000000000010 -756.122792538 17 7.532232704555e+02 -4.060857680757e+03 1.398990610950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88675611e+00 -3.04201398e-02 -1.55472730e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034618777 -0.041362350 0.069974013 0.069843077 -0.044488490 -0.030201389 0.070141006 0.042554043 -0.032230678 -0.034330398 0.044839520 0.067938793 -0.002474828 -0.000036601 -0.002002198 0.001468777 -0.015372032 0.001690098 0.001531853 0.015452927 0.000950475 0.007765913 -0.000391973 -0.016229807 0.006550556 0.000116418 0.006873678 0.031027415 0.041782427 -0.064308077 -0.064922936 0.044510140 0.026376783 -0.065206117 -0.042806737 0.028401165 0.030727822 -0.044963823 -0.062268009 0.002421990 -0.006034015 -0.001060135 0.002382889 0.005989485 -0.001333304 -0.004942351 -0.010022679 -0.000081556 -0.004726791 0.010099866 -0.000580249 -0.010861159 0.000001258 0.001265506 0.003839686 0.000012825 0.001505332 -0.001769728 -0.001749880 0.001961793 -0.001756210 0.001833899 0.001909087 0.002148252 -0.003671464 0.000329224 0.002179265 0.003657277 0.000156001 -0.001485342 -0.002769350 0.000244502 -0.001485376 0.002783865 0.000118971 -0.003448487 0.000035443 0.000599981 0.070141006 0.027755433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.138902570253 -756.138960845898 -0.000058275645 -756.138961594791 -0.000000748892 -756.138961420815 0.000000173976 -756.138962315607 -0.000000894792 -756.138962341584 -0.000000025977 -756.138962343472 -0.000000001888 -756.138962343942 -0.000000000470 -756.138962344000 -0.000000000058 -756.138962344 9 7.521762586060e+02 -4.032292617245e+03 1.385391956709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.16021 1.16052 0.82950 0.96153 0.78223 0.97333 0.86005 0.84762 0.16486 0.18881 0.19776 1.16052 0.82950 0.96153 0.78224 0.97462 0.85354 0.85285 0.16453 0.18947 0.19745 1.16052 0.82949 0.96307 0.77897 0.84845 0.85761 0.97316 0.19459 0.18960 0.16234 1.17443 0.81372 0.74268 0.56735 0.88109 0.80583 0.86856 -0.00296 0.10831 -0.02678 1.17421 0.81401 0.73066 0.51235 0.90923 0.82745 0.91055 0.01935 -0.08761 0.00016 1.17421 0.81401 0.73067 0.51236 0.90905 0.82608 0.91214 0.01825 -0.09355 0.00693 1.17420 0.81424 0.72490 0.73379 0.94846 0.94817 0.83133 0.18963 0.21541 0.11259 1.17433 0.81389 0.74951 0.42535 0.86202 0.93552 0.81006 -0.17447 -0.29953 0.20483 1.17452 0.81368 0.77693 0.33230 0.82133 0.83302 0.89026 0.21479 0.20499 0.15546 1.17453 0.81370 0.77791 0.32196 0.88799 0.83795 0.81861 0.16180 0.20149 0.22303 1.17453 0.81370 0.77791 0.32198 0.88867 0.83522 0.82068 0.16127 0.20461 0.22042 1.17452 0.81368 0.77694 0.33231 0.82104 0.83781 0.88576 0.21518 0.20120 0.15898 1.17437 0.81400 0.75148 0.56719 0.92783 0.92766 0.76078 0.07577 0.16885 0.23626 1.17437 0.81400 0.75149 0.56720 0.92806 0.92740 0.76083 0.07683 0.16610 0.23794 1.17441 0.81413 0.75650 0.53145 0.91788 0.93889 0.74859 0.02276 0.08713 0.23447 1.17441 0.81413 0.75650 0.53144 0.91769 0.93919 0.74849 0.02151 0.08925 0.23358 1.17443 0.81415 0.75757 0.54154 0.94479 0.91044 0.74360 0.14138 -0.03252 0.23378 0.50688 0.24432 0.50527 0.24545 0.50527 0.24545 0.51462 0.23903 0.51463 0.23899 0.51459 0.24654 0.51459 0.24654 0.51451 0.24565 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 N N N N C C C C C C C C C C C C C C H H H H H H H H 0.042158 0.033785 0.033774 0.042208 0.067777 0.189626 0.189854 -0.692728 0.498485 -0.217287 -0.218955 -0.218972 -0.217419 -0.404186 -0.404210 -0.226205 -0.226190 -0.229169 0.248796 0.249289 0.249273 0.246346 0.246382 0.238866 0.238866 0.239837 0.00000 -1.96597252e+00 -3.07677686e-02 -1.57035900e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9970 -0.0782 -3.9915 6.3959 -109.2019 -109.2015 -114.4792 0.2007 6.5313 -0.1064 1.7590 1.7594 -3.5184 0.2007 6.5313 -0.1064 -134.5811 2.4639 -30.1300 -43.8486 1.8727 30.3188 12.8040 0.9229 -13.5346 1.1253 -3056.4118 -1272.2415 -1030.0702 5.6236 87.1633 7.8364 -1.3546 -11.8438 7.2115 -781.7555 -724.8713 -441.1753 1.1117 43.7635 -1.5719 0 -756.1389623 9.656E-9 2.209E-5 1.3077539,1.3080608,-2.6158147,0.1492279,4.8558316,-0.0791188 C01 [X(C14H8N4)] -1.9659725 -0.0307678 -1.570359 @ -0.000011083 -0.000011866 0.000014474 0.000002743 -0.000019663 -0.000010030 0.000000762 0.000020340 -0.000013744 -0.000008364 0.000011177 0.000014946 0.000064400 -0.000004845 0.000004221 -0.000046469 0.000039352 -0.000029828 -0.000049153 -0.000040581 -0.000023297 -0.000036674 0.000005064 0.000001741 -0.000054702 -0.000000600 0.000006221 0.000044933 0.000034232 -0.000001228 0.000014204 0.000037461 0.000042521 0.000019068 -0.000044399 0.000044905 0.000035651 -0.000029056 -0.000009954 0.000005805 0.000012034 -0.000030818 0.000009143 -0.000013348 -0.000032968 -0.000001096 0.000020024 0.000010652 -0.000001552 -0.000018505 0.000012475 0.000020286 0.000000847 0.000010012 -0.000015674 -0.000001817 -0.000001674 0.000004356 0.000004347 -0.000002196 0.000007575 -0.000003105 -0.000004690 -0.000008222 0.000010544 0.000008028 -0.000005774 -0.000009266 0.000009252 0.000001310 0.000006313 -0.000003660 0.000002205 -0.000005100 -0.000004121 0.000006322 0.000000416 -0.000011241 224.1765999999999 AuxInfo=1/0/N:8,18,16,17,14,15,10,11,12,13,9,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:26N1N1N1N1CCCCC3C2C2C2C2C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s9;s9;s14;s15;s16s17;s8;s8;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000263733 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:8,18,16,17,14,15,10,11,12,13,9,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:26N1N1N1N1CCCCC3C2C2C2C2C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s9;s9;s14;s15;s16s17;s8;s8;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5007.inp" -scrdir="/scratch/" chk=000263733-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 000263733 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000063 0.000023 0.002590 0.000765 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.325981e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.5854665287 196 464 196 60 60 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 0 224.1765999999999 AuxInfo=1/0/N:8,18,16,17,14,15,10,11,12,13,9,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:26N1N1N1N1CCCCC3C2C2C2C2C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s9;s9;s14;s15;s16s17;s8;s8;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.425365 0.000000 5.987193 4.073099 0.000000 3.992751 5.987127 4.425221 0.000000 3.702384 3.662322 3.662214 3.702620 0.000000 2.645002 2.644469 3.684746 3.667558 1.569192 0.000000 3.667593 3.684971 2.644460 2.644996 1.569111 1.616702 0.000000 5.033812 3.653957 3.653711 5.033954 1.529928 2.642768 2.642645 0.000000 3.767764 4.977957 4.977913 3.768247 1.511458 2.648075 2.647986 2.552677 0.000000 1.192960 3.498117 4.905815 3.608385 2.621322 1.452174 2.608590 3.912003 3.026723 0.000000 3.489553 1.192993 3.666847 4.895109 2.599037 1.451572 2.622912 2.962115 3.881225 2.436850 0.000000 4.895197 3.667018 1.192992 3.489424 2.598927 2.622774 1.451563 2.961893 3.881146 3.809460 2.951847 0.000000 3.608332 4.905864 3.498109 1.192960 2.621411 2.608528 1.452172 3.912021 3.026893 2.904538 3.809443 2.436823 0.000000 3.608151 5.316694 6.184179 4.775317 2.536774 3.223889 3.788538 3.371882 1.416760 3.169443 4.304452 5.075260 4.142632 0.000000 4.773937 6.184217 5.316695 3.607613 2.536812 3.788237 3.223363 3.372449 1.416729 4.141766 5.075190 4.304230 3.168741 2.449502 0.000000 4.505410 6.714586 7.419701 5.484053 3.832109 4.583418 4.996274 4.589289 2.450534 4.335935 5.706602 6.307721 5.090107 1.411159 2.825768 0.000000 5.482607 7.419664 6.714598 4.505153 3.832093 4.996015 4.582990 4.589682 2.450457 5.089280 6.307620 5.706410 4.335451 2.825682 1.411144 2.446772 0.000000 5.370273 7.649802 7.649831 5.370984 4.339976 5.321729 5.321653 5.092925 2.831956 5.172322 6.574994 6.574953 5.172548 2.448195 2.448237 1.413831 1.413834 0.000000 5.392843 3.041582 3.041886 5.393200 2.210425 2.799269 2.799459 1.102759 3.520591 4.214893 2.625870 2.626165 4.215191 4.337383 4.338112 5.622345 5.622886 6.168315 0.000000 5.204420 3.826028 4.680374 5.849282 2.161959 3.101719 3.536268 1.103647 2.795974 4.178224 3.270073 3.995007 4.758328 3.150849 3.782163 4.305356 4.786227 5.005102 1.790542 0.000000 5.849068 4.680322 3.824896 5.204192 2.161904 3.536154 3.101046 1.103619 2.796334 4.758208 3.994922 3.269028 4.177802 3.782060 3.151975 4.786405 4.306433 5.005758 1.790540 1.785249 0.000000 3.274048 4.714853 6.322254 5.302334 2.750986 3.012980 4.014913 3.456760 2.184551 2.866458 3.824522 5.242509 4.568279 1.096338 3.445483 2.173684 3.922006 3.439063 4.266052 3.037029 4.123342 0.000000 5.300661 6.322444 4.715000 3.272491 2.751163 4.014486 3.012232 3.457810 2.184575 4.567160 5.242476 3.824295 2.865034 3.445512 1.096317 3.922070 2.173615 3.439048 4.267456 4.123951 3.038592 4.355791 0.000000 4.855616 7.210054 8.348224 6.398646 4.707185 5.276927 5.905395 5.394550 3.440682 4.867116 6.281418 7.231089 6.026475 2.173093 3.920662 1.094904 3.440348 2.179969 6.391151 4.946231 5.677391 2.496697 5.016965 0.000000 6.396844 8.348236 7.210156 4.854816 4.707223 5.905031 5.276389 5.395197 3.440628 6.025406 7.230970 6.281223 4.866294 3.920580 2.173097 3.440314 1.094908 2.179915 6.392056 5.677458 4.947603 5.016905 2.496636 4.347384 0.000000 6.225520 8.710137 8.710163 6.226230 5.434962 6.391212 6.391129 6.146075 3.927131 6.150185 7.643070 7.643021 6.150397 3.440408 3.440423 2.179613 2.179597 1.095195 7.231569 6.004123 6.004804 4.342422 4.342355 2.512574 2.512458 0.000000 C14H8N4 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 0 224.1765999999999 AuxInfo=1/0/N:8,18,16,17,14,15,10,11,12,13,9,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,15.1,16.1,17.1,18.1/rA:26N1N1N1N1CCCCC3C2C2C2C2C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s9;s9;s14;s15;s16s17;s8;s8;s8;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6631178 0.3484921 0.3227203 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= 7750 NPrTT= 40872 LenC2= 7167 LenP2D= 24655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.875589621418 -755.511438556235 0.364151065182 -755.919321270193 -0.407882713958 -756.137623741604 -0.218302471411 -756.138016318507 -0.000392576903 -756.138933542165 -0.000917223659 -756.139034039532 -0.000100497367 -756.139053792743 -0.000019753210 -756.139056859458 -0.000003066715 -756.138961600522 0.000095258936 -756.138961506220 0.000000094302 -756.138961725034 -0.000000218814 -756.138962040944 -0.000000315910 -756.138962062993 -0.000000022050 -756.138962063260 -0.000000000266 -756.138962063324 -0.000000000064 -756.138962063324 0.000000000000 -756.138962063 17 7.521762608254e+02 -4.032292670958e+03 1.385391981540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 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= 1.01D-14 1.23D-09 XBig12= 3.40D+02 9.28D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.01D-14 1.23D-09 XBig12= 2.01D+02 2.53D+00. 78 vectors produced by pass 2 Test12= 1.01D-14 1.23D-09 XBig12= 2.96D+00 1.95D-01. 78 vectors produced by pass 3 Test12= 1.01D-14 1.23D-09 XBig12= 2.81D-03 8.33D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.23D-09 XBig12= 1.18D-06 1.17D-04. 21 vectors produced by pass 5 Test12= 1.01D-14 1.23D-09 XBig12= 1.28D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.23D-09 XBig12= 2.11D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.502 -0.011 156.879 -19.644 0.003 123.618 363.299 -0.043 334.817 -75.260 0.015 243.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.600S Tue Mar 6 09:59:49 2018 -14.06537 -14.06536 -14.06219 -14.06219 -10.05636 -10.05632 -10.02076 -9.99806 -9.99804 -9.99565 -9.99563 -9.95951 -9.94210 -9.94093 -9.94091 -9.93651 -9.93636 -9.93606 -0.92271 -0.88493 -0.87994 -0.87684 -0.86795 -0.81116 -0.74403 -0.73970 -0.70756 -0.70223 -0.64570 -0.61568 -0.58087 -0.58035 -0.54881 -0.52402 -0.47796 -0.46400 -0.45423 -0.42846 -0.42206 -0.41107 -0.40543 -0.39169 -0.38559 -0.36216 -0.35683 -0.35672 -0.35421 -0.34941 -0.34731 -0.34475 -0.34254 -0.34002 -0.33997 -0.33633 -0.33347 -0.32962 -0.30855 -0.30008 -0.25757 -0.25678 -0.12249 -0.09677 -0.07989 -0.07930 -0.06664 -0.06020 -0.04490 -0.03922 -0.03620 -0.01331 0.03796 0.04236 0.04380 0.05947 0.06661 0.07304 0.10244 0.10778 0.11146 0.11527 0.11832 0.13284 0.14192 0.14343 0.16207 0.16505 0.16947 0.18028 0.18816 0.20095 0.20522 0.21234 0.21501 0.23701 0.24383 0.25310 0.25895 0.26323 0.27554 0.27633 0.28665 0.30693 0.31222 0.31266 0.31886 0.32799 0.33343 0.34473 0.34712 0.34935 0.36061 0.36979 0.37003 0.37108 0.38091 0.39705 0.40160 0.40169 0.41946 0.42734 0.43306 0.43814 0.45520 0.47425 0.47679 0.48225 0.49474 0.50368 0.51783 0.51839 0.54149 0.54316 0.56588 0.56856 0.58816 0.59815 0.60108 0.60119 0.60728 0.64067 0.65210 0.66819 0.67369 0.67672 0.68484 0.69133 0.72102 0.74907 0.78157 0.78363 0.80003 0.80956 0.85620 0.88843 0.88920 0.90608 0.91629 0.93576 0.96148 0.99352 1.02471 1.03915 1.06686 1.08580 1.08725 1.10400 1.11855 1.13232 1.18484 1.18761 1.21700 1.24071 1.29221 1.31550 1.33821 1.37532 1.40076 1.48592 22.23651 22.37484 22.47054 22.50248 22.52769 22.55631 22.58173 22.58940 22.60380 22.61835 22.62645 22.65653 22.66439 22.74878 31.42764 31.43751 31.46636 31.47555 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 N N N N C C C C C C C C C C C C C C H H H H H H H H 0.042178 0.033777 0.033781 0.042188 0.067745 0.189711 0.189777 -0.692712 0.498494 -0.217332 -0.218949 -0.218984 -0.217365 -0.404192 -0.404204 -0.226209 -0.226187 -0.229172 0.248794 0.249287 0.249272 0.246352 0.246378 0.238868 0.238864 0.239839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N C C C C C C C C C C C C C C 0.042178 0.033777 0.033781 0.042188 0.067745 0.189711 0.189777 0.054642 0.498494 -0.217332 -0.218949 -0.218984 -0.217365 -0.157840 -0.157826 0.012660 0.012677 0.010667 0.00000 -1.95964123e+00 -6.75551583e-04 -1.57856382e+00 1.94502384e+02 -1.11347213e-02 1.56878788e+02 -1.96441184e+01 2.82763990e-03 1.23617776e+02 -8.4777 -2.6092 -0.0005 0.0002 0.0006 4.6865 46.3509 70.3536 72.0812 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 46.3456 70.3525 72.0748 90.3304 95.4822 108.2968 126.8502 132.7943 162.3108 171.2213 204.7997 228.4997 262.9928 279.8836 300.7906 361.0564 397.7843 403.1496 429.0590 433.5092 454.6038 484.8083 486.5193 562.4227 576.2800 577.5981 611.6497 622.6713 676.8349 679.8514 705.2463 735.8161 770.9072 830.1435 853.9781 928.1670 972.3112 981.5299 990.9481 1003.2273 1022.3768 1049.3128 1057.0333 1065.4245 1094.2935 1150.6179 1178.9589 1194.6821 1213.5112 1240.1292 1308.7159 1323.5765 1377.6550 1404.1397 1437.0239 1459.7125 1468.4104 1487.7385 1590.4636 1611.7371 2195.2939 2201.0595 2203.5517 2206.5253 2999.3259 3098.2155 3105.2198 3129.7495 3129.8976 3143.9084 3157.4637 3172.7028 4.6847 7.4271 7.7276 10.4115 7.4057 13.0027 6.8525 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