Gaussian 09 GINC-KIMIK2074 CBGUSER 000269576 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.1714999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,9,10,12,13,18,7,14,11,8,15,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.3,16.1,18.1,19.1,20.1/rA:31OO1O1O1NN1C3CC3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s1s7;s7;s7;s5;s9s11;s10s11;;s1s2s14;s14;s14;s6s8;s16;s17;s19s20;s8;s9;s10;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30525.inp" -scrdir="/scratch/" chk=000269576.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 000269576 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 17 19 19 20 20 21 8 15 15 5 5 11 18 8 9 10 18 22 12 23 13 24 12 13 25 26 15 16 17 19 27 20 28 21 29 21 30 31 1.4561 1.4013 1.2067 1.2195 1.2196 1.4825 1.1532 1.5151 1.4042 1.4007 1.4684 1.1307 1.3942 1.0915 1.3956 1.0945 1.4038 1.4022 1.0964 1.0962 1.4746 1.406 1.4039 1.3957 1.0936 1.3964 1.0933 1.3999 1.0901 1.3995 1.09 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 3 3 4 8 8 9 1 1 1 7 7 18 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 15 15 16 1 1 2 14 14 19 14 14 20 16 16 21 17 17 21 19 19 20 1 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 15 4 11 11 9 10 10 7 18 22 18 22 22 12 23 23 13 24 24 12 13 13 11 25 25 11 26 26 16 17 17 2 14 14 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 117.2991 125.0247 117.4945 117.4808 118.6366 120.7366 120.6264 107.8535 105.749 109.1094 111.5988 111.5466 110.7459 119.8321 120.5522 119.6154 119.9436 119.7045 120.3517 119.2966 119.3449 121.3585 119.1481 120.9918 119.8601 119.0906 120.963 119.9464 117.935 121.6281 120.4343 119.9213 109.6908 130.3839 119.5608 119.7732 120.6657 119.573 119.8006 120.6261 120.0493 119.9049 120.0457 120.0636 119.9062 120.0301 120.3185 119.8288 119.8526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 6 6 18 18 8 8 28 28 -1 -2 179.8334 estimate D2E/DX2|estimate D2E/DX2 179.6295 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 15 15 15 8 8 3 3 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 23 23 7 7 24 24 5 5 13 13 5 5 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 14 14 28 28 16 16 29 29 17 17 30 30 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 15 15 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 18 22 2 14 12 13 12 13 1 18 22 1 18 22 12 23 12 23 13 24 13 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 1 2 1 2 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 -125.6366 114.8486 -4.3088 2.4717 -178.1793 -0.126 179.8993 179.9421 -0.0326 168.4394 -75.8256 48.6407 -11.3208 104.4142 -131.1195 -179.6181 0.5916 0.1423 -179.648 179.4693 -0.4021 -0.2861 179.8425 0.1056 -179.9321 179.8978 -0.1398 0.1773 -179.9078 -179.9522 -0.0373 179.8114 -0.1514 -0.2145 179.8227 -179.9534 0.1308 0.0725 -179.8433 -168.0422 11.217 12.5465 -168.1943 -179.7168 0.1232 -0.2982 179.5419 179.624 -0.1567 0.2272 -179.5535 0.1723 -179.959 -179.6663 0.2024 -0.0306 -179.8926 179.7483 -0.1137 0.0226 179.9203 -179.846 0.0517 -0.0943 -179.9919 179.7676 -0.13 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8979 LenP2D= 29078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.12D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00584 0.00628 0.00717 0.01578 0.01661 0.01740 0.01941 0.02029 0.02068 0.02078 0.02084 0.02093 0.02093 0.02104 0.02109 0.02110 0.02116 0.02118 0.02122 0.02138 0.02209 0.02572 0.05830 0.06473 0.07171 0.08063 0.08848 0.09670 0.12634 0.14456 0.15604 0.15975 0.15992 0.15997 0.16000 0.16004 0.16012 0.16057 0.19726 0.20266 0.21962 0.22004 0.22018 0.22206 0.22996 0.23206 0.23554 0.24932 0.24981 0.25065 0.25177 0.25759 0.27486 0.29674 0.30774 0.32321 0.33992 0.34090 0.34148 0.34401 0.34435 0.34684 0.34697 0.34809 0.34820 0.35376 0.35780 0.36705 0.39837 0.41227 0.41657 0.41973 0.42555 0.43299 0.45045 0.45272 0.45284 0.45799 0.45987 0.46768 0.49387 0.55497 0.71795 0.95570 0.98299 1.23559 RFO step: Lambda=-3.86669216D-08. 1 2 0.00054526 0.00000023 0.00000015 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.84817 2.68018 2.37269 2.43833 2.43838 2.81192 2.25192 2.88166 2.68101 2.67765 2.78119 2.09382 2.65984 2.06924 2.66031 2.06963 2.66730 2.66684 2.06506 2.06523 2.80358 2.68496 2.68406 2.66214 2.06909 2.66414 2.06584 2.67575 2.06910 2.67512 2.06914 2.07038 2.00357 2.16847 2.05720 2.05752 2.06668 2.12137 2.09484 1.91766 1.84328 1.87033 1.98921 1.91835 1.92015 2.09979 2.08684 2.09649 2.09983 2.09432 2.08902 2.07496 2.07426 2.13396 2.06868 2.12705 2.08744 2.06925 2.12834 2.08558 2.05610 2.12989 2.09720 2.12730 1.95213 2.20375 2.09186 2.07489 2.11644 2.08831 2.08598 2.10889 2.09428 2.09309 2.09581 2.09731 2.09137 2.09450 2.09740 2.09282 2.09297 3.15331 3.13492 -1.67730 2.45320 0.40637 0.00855 -3.13550 -0.00317 3.14113 3.13891 0.00003 1.54717 -2.67147 -0.50687 -1.56801 0.49654 2.66113 -3.11083 0.01869 0.00476 3.13428 3.10925 -0.03839 -0.00551 3.13003 -0.00130 -3.14005 -3.13075 0.01368 0.00276 3.14032 -3.13280 0.00476 -3.14025 -0.00144 -0.00147 3.13735 3.13953 0.00187 0.00075 -3.13691 -3.13097 0.00804 0.00919 -3.13498 3.13983 -0.00207 -0.00036 3.14092 -3.14001 0.00294 0.00012 -3.14012 -0.00011 3.14144 -3.14138 0.00016 0.00060 -3.14094 3.14081 -0.00072 0.00082 -3.14148 -3.14072 0.00016 -0.00107 3.14123 3.14047 -0.00041 0.00003 -0.00006 0.00006 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00001 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-0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00010 -0.00022 -0.00051 -0.00053 -0.00043 0.00040 0.00026 0.00000 -0.00013 0.00002 -0.00012 -0.00019 -0.00018 -0.00010 -0.00013 -0.00012 -0.00004 0.00005 0.00010 -0.00001 0.00004 -0.00001 0.00004 0.00005 0.00010 0.00000 -0.00007 -0.00004 -0.00011 -0.00008 0.00010 -0.00013 0.00005 -0.00018 -0.00011 -0.00004 0.00003 0.00022 0.00004 0.00008 -0.00010 0.00059 0.00045 0.00061 0.00048 0.00007 -0.00009 0.00005 -0.00011 0.00001 -0.00004 0.00004 -0.00002 -0.00007 -0.00002 0.00009 0.00014 -0.00010 0.00002 -0.00004 0.00008 0.00001 0.00004 -0.00004 -0.00001 0.00008 0.00004 -0.00005 -0.00008 0.00015 -0.00017 0.00009 -0.00002 -0.00004 0.00003 -0.00002 0.00007 0.00012 -0.00007 0.00003 -0.00002 -0.00008 -0.00002 0.00006 -0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00020 -0.00007 -0.00012 -0.00009 0.00007 0.00002 -0.00012 0.00001 -0.00009 0.00006 0.00012 -0.00001 0.00000 -0.00009 0.00009 -0.00004 0.00007 -0.00004 -0.00008 0.00001 0.00008 -0.00005 0.00013 -0.00008 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00015 -0.00073 -0.00074 -0.00070 0.00028 0.00029 -0.00009 -0.00023 -0.00006 -0.00020 -0.00058 -0.00061 -0.00048 -0.00053 -0.00056 -0.00043 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00007 0.00006 0.00012 0.00000 -0.00010 -0.00001 -0.00010 -0.00010 0.00009 -0.00016 0.00003 -0.00019 -0.00010 -0.00004 0.00005 0.00024 0.00006 0.00009 -0.00009 0.00048 0.00049 0.00051 0.00052 0.00009 -0.00007 0.00007 -0.00010 0.00000 -0.00004 0.00003 -0.00001 -0.00009 -0.00004 0.00008 0.00013 -0.00010 0.00002 -0.00006 0.00006 0.00002 0.00005 -0.00003 0.00000 0.00008 0.00005 -0.00005 -0.00008 2.84832 2.68001 2.37278 2.43831 2.43835 2.81196 2.25190 2.88174 2.68113 2.67758 2.78122 2.09380 2.65975 2.06922 2.66038 2.06962 2.66730 2.66677 2.06508 2.06523 2.80356 2.68496 2.68408 2.66214 2.06909 2.66413 2.06585 2.67575 2.06910 2.67513 2.06914 2.07038 2.00346 2.16866 2.05713 2.05739 2.06658 2.12144 2.09486 1.91754 1.84330 1.87024 1.98927 1.91847 1.92014 2.09979 2.08675 2.09658 2.09979 2.09440 2.08898 2.07488 2.07427 2.13404 2.06864 2.12718 2.08736 2.06924 2.12832 2.08562 2.05613 2.12985 2.09720 2.12734 1.95215 2.20369 2.09185 2.07488 2.11646 2.08833 2.08594 2.10891 2.09429 2.09309 2.09580 2.09729 2.09140 2.09450 2.09741 2.09281 2.09297 3.15336 3.13477 -1.67803 2.45246 0.40567 0.00883 -3.13521 -0.00326 3.14090 3.13885 -0.00017 1.54659 -2.67208 -0.50735 -1.56854 0.49598 2.66070 -3.11079 0.01873 0.00476 3.13428 3.10926 -0.03832 -0.00545 3.13015 -0.00131 -3.14015 -3.13077 0.01358 0.00266 3.14040 -3.13296 0.00479 -3.14044 -0.00154 -0.00151 3.13739 3.13977 0.00193 0.00084 -3.13700 -3.13049 0.00853 0.00970 -3.13447 3.13992 -0.00214 -0.00029 3.14082 -3.14001 0.00290 0.00015 -3.14013 -0.00020 3.14140 -3.14131 0.00029 0.00049 -3.14092 3.14075 -0.00066 0.00084 -3.14143 -3.14075 0.00016 -0.00099 3.14128 3.14042 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.001925 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.858769e-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 R28 R29 R30 R31 R32 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 17 19 19 20 20 21 8 15 15 5 5 11 18 8 9 10 18 22 12 23 13 24 12 13 25 26 15 16 17 19 27 20 28 21 29 21 30 31 1.5072 1.4183 1.2556 1.2903 1.2903 1.488 1.1917 1.5249 1.4187 1.417 1.4717 1.108 1.4075 1.095 1.4078 1.0952 1.4115 1.4112 1.0928 1.0929 1.4836 1.4208 1.4203 1.4087 1.0949 1.4098 1.0932 1.4159 1.0949 1.4156 1.0949 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 3 3 4 8 8 9 1 1 1 7 7 18 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 15 15 16 1 1 2 14 14 19 14 14 20 16 16 21 17 17 21 19 19 20 1 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 15 4 11 11 9 10 10 7 18 22 18 22 22 12 23 23 13 24 24 12 13 13 11 25 25 11 26 26 16 17 17 2 14 14 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 114.7963 124.244 117.869 117.887 118.4118 121.5453 120.0257 109.8741 105.6123 107.1617 113.9734 109.9133 110.0164 120.309 119.5672 120.1202 120.3114 119.9959 119.6919 118.8866 118.8463 122.267 118.5269 121.8712 119.6017 118.5594 121.9451 119.495 117.8057 122.0335 120.1608 121.8854 111.8489 126.2656 119.8549 118.8823 121.2628 119.6516 119.5177 120.8307 119.9935 119.9255 120.081 120.167 119.8269 120.0061 120.1722 119.9095 119.9182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 6 18 8 28 -1 180.6714 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 15 15 15 8 8 3 3 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 23 23 7 7 24 24 5 5 13 13 5 5 12 12 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 14 14 28 28 16 16 29 29 17 17 30 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 15 15 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 18 22 2 14 12 13 12 13 1 18 22 1 18 22 12 23 12 23 13 24 13 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 1 2 1 2 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 -96.1021 140.5578 23.283 0.4898 -179.6508 -0.1818 179.9736 179.8464 0.0018 88.6466 -153.0637 -29.0416 -89.8401 28.4496 152.4717 -178.2375 1.0706 0.2729 179.581 178.1471 -2.1999 -0.3155 179.3375 -0.0747 -179.9118 -179.379 0.7839 0.1581 179.9269 -179.4959 0.2729 -179.9233 -0.0824 -0.0843 179.7566 179.8818 0.1072 0.0427 -179.7319 -179.3915 0.4604 0.5266 -179.6214 179.8991 -0.1186 -0.0207 179.9616 -179.9096 0.1682 0.0067 -179.9155 -0.0062 179.991 -179.9881 0.0092 0.0342 -179.9627 179.9554 -0.0415 0.0471 -179.9936 -179.9501 0.0092 -0.0613 179.9794 179.9356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,9,10,12,13,18,7,14,11,8,15,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.3,16.1,18.1,19.1,20.1/rA:31OO1O1O1NN1C3CC3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s1s7;s7;s7;s5;s9s11;s10s11;;s1s2s14;s14;s14;s6s8;s16;s17;s19s20;s8;s9;s10;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259782 0.000000 7.223576 8.408019 0.000000 6.816035 8.268717 2.163824 0.000000 6.387841 7.725654 1.219536 1.219646 0.000000 3.324509 4.592623 7.693501 7.872795 7.175634 0.000000 2.401768 3.811655 4.941682 4.941841 4.258964 3.480531 0.000000 1.456088 2.682983 6.423762 6.433157 5.773863 2.621639 1.515112 0.000000 3.705000 4.715169 4.128952 4.725398 3.766849 3.995872 1.404165 2.511261 0.000000 2.695655 4.426632 4.724674 4.130195 3.766911 4.369573 1.400683 2.535103 2.436699 0.000000 4.949087 6.313407 2.313942 2.313866 1.482478 5.801605 2.776488 4.291420 2.412667 2.411775 0.000000 4.812653 5.914571 2.736105 3.575414 2.490964 5.176472 2.421437 3.797626 1.394234 2.811307 1.403755 0.000000 4.084863 5.686585 3.574394 2.736060 2.490260 5.473833 2.420939 3.814987 2.812619 1.395569 1.402214 2.446502 0.000000 2.351756 2.436477 9.134411 8.418821 8.197722 5.262990 4.609613 3.711787 5.903551 4.548121 6.862586 6.919384 5.801861 0.000000 1.401304 1.206675 8.220220 7.819109 7.406054 4.292402 3.506203 2.440381 4.678337 3.823820 5.993759 5.812842 5.147954 1.474642 0.000000 3.643992 2.940381 10.149554 9.416665 9.226760 6.519057 5.782205 4.890395 6.998893 5.728179 7.939156 7.993706 6.903895 1.405981 2.468587 0.000000 2.699864 3.657979 9.239615 8.296997 8.212762 5.284451 4.875991 4.145878 6.264095 4.539148 6.937649 7.177821 5.729212 1.403905 2.513327 2.438740 0.000000 2.331782 3.647871 7.039849 7.154053 6.462671 1.153214 2.467760 1.468439 3.162934 3.437048 5.022617 4.430406 4.633112 4.461588 3.356172 5.715253 4.640044 0.000000 4.764489 4.330407 11.150606 10.209572 10.155150 7.578832 6.930631 6.113803 8.208965 6.687763 8.935467 9.133666 7.789352 2.420934 3.754017 1.395686 2.805696 6.852802 0.000000 4.091563 4.844589 10.334163 9.193037 9.248953 6.552066 6.198973 5.539493 7.595851 5.708115 8.063903 8.433069 6.776004 2.419869 3.783805 2.805257 1.396360 5.989814 2.428230 0.000000 4.941387 5.112686 11.234310 10.106681 10.164569 7.592374 7.107323 6.383277 8.468958 6.678311 8.990339 9.328093 7.732303 2.790341 4.264461 2.421651 2.422058 6.968098 1.399901 1.399497 0.000000 2.115844 2.174011 6.790417 7.018810 6.265346 3.200775 2.198302 1.130747 2.772973 3.350175 4.812515 4.112110 4.523889 3.931984 2.476791 4.877884 4.690660 2.147379 6.212770 6.068029 6.714815 0.000000 4.102998 4.751651 4.793196 5.688241 4.642788 3.843772 2.172836 2.713295 1.091502 3.427053 3.403046 2.153914 3.904117 6.290779 4.935339 7.332356 6.780923 3.130944 8.617277 8.156033 8.978446 2.644425 0.000000 2.298198 4.215142 5.696518 4.807227 4.653155 4.499408 2.163112 2.740050 3.424596 1.094466 3.409800 3.905688 2.165429 3.780960 3.368086 4.989709 3.575373 3.597253 5.818874 4.669828 5.683806 3.630960 4.326229 0.000000 5.808482 6.739984 2.425832 3.905902 2.696845 5.850166 3.423199 4.682723 2.172631 3.907594 2.169167 1.096428 3.434227 7.929620 6.758336 8.968840 8.242667 5.204292 10.144941 9.512891 10.388707 4.852519 2.498212 5.002021 0.000000 4.718198 6.381572 3.906625 2.427509 2.697771 6.309876 3.421599 4.706249 3.908736 2.173371 2.168549 3.434898 1.096237 6.139566 5.723289 7.188719 5.901469 5.506558 7.913608 6.772352 7.727330 5.461331 5.000226 2.512610 4.330378 0.000000 4.013993 2.658196 10.279467 9.719366 9.440479 6.813891 5.969821 5.042679 7.050922 6.089021 8.148745 8.075418 7.247064 2.167872 2.663416 1.093571 3.426455 5.961006 2.168117 3.898772 3.417419 4.782008 7.273194 5.504087 8.979327 7.624691 0.000000 2.345158 3.933291 8.625603 7.701277 7.601375 4.539087 4.304054 3.675762 5.696576 3.929181 6.324307 6.578787 5.120187 2.166075 2.737819 3.426725 1.093300 3.975429 3.898950 2.168079 3.417174 4.438962 6.254446 2.970117 7.647604 5.316493 4.324332 0.000000 5.741019 5.012254 11.991283 11.058210 11.013306 8.554423 7.857945 7.036084 9.089848 7.640601 9.821512 10.006293 8.705171 3.410471 4.624516 2.157123 3.895747 7.817861 1.090061 3.415209 2.162416 7.024170 9.463186 6.805734 10.992139 8.815023 2.496907 4.989006 0.000000 4.729981 5.788213 10.613347 9.341315 9.490428 6.884598 6.684715 6.133320 8.087994 6.067250 8.375640 8.847039 7.040467 3.409101 4.667445 3.895233 2.157684 6.436412 3.415099 1.089990 2.161827 6.795707 8.706960 4.991255 9.937977 6.923887 4.988750 2.496775 4.313892 0.000000 6.003162 6.186760 12.131318 10.890603 11.030623 8.578412 8.135899 7.451676 9.506645 7.627952 9.912130 10.322366 8.616209 3.881524 5.355590 3.408898 3.409501 7.999527 2.161028 2.160919 1.091183 7.804510 10.044675 6.601710 11.391866 8.517909 4.317898 4.317793 2.488453 2.488149 0.000000 0.5638190 0.1397188 0.1239184 -14.03531 -10.05744 -10.03073 -9.98163 -9.96573 -9.96382 -9.94915 -9.94835 -9.94817 -9.94713 -9.94351 -9.93543 -9.93535 -9.93514 -9.93155 -9.93143 -1.18224 -1.06248 -1.01223 -0.98281 -0.87660 -0.83996 -0.81776 -0.78253 -0.73969 -0.72444 -0.71420 -0.70796 -0.64798 -0.61620 -0.59565 -0.57847 -0.55607 -0.54940 -0.52320 -0.51931 -0.51195 -0.50199 -0.48073 -0.46604 -0.46126 -0.43901 -0.43778 -0.43559 -0.42755 -0.41927 -0.41769 -0.41425 -0.40399 -0.38395 -0.37041 -0.35942 -0.35504 -0.34427 -0.34181 -0.33155 -0.32884 -0.32370 -0.31739 -0.29356 -0.28622 -0.27241 -0.27002 -0.26905 -0.26701 -0.26070 -0.25795 -0.25155 -0.13331 -0.10694 -0.07688 -0.06344 -0.06189 -0.04180 -0.01933 -0.01418 0.05537 0.05899 0.06379 0.07557 0.08638 0.09570 0.10646 0.11056 0.11723 0.11967 0.12005 0.12887 0.13874 0.14364 0.14895 0.15597 0.16053 0.16872 0.17863 0.18698 0.19164 0.19816 0.21080 0.22376 0.23760 0.24122 0.24712 0.25003 0.25817 0.26392 0.26706 0.27049 0.28246 0.28958 0.30119 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85928 0.94304 0.92112 1.03520 1.18150 1.22105 0.23365 0.39674 0.40180 1.13244 0.85921 0.97310 0.84104 1.24871 1.08118 1.08287 0.42133 0.31419 0.25569 1.13260 0.85893 0.98264 0.90741 1.07828 1.23962 1.03116 0.26131 0.36372 0.32458 1.13260 0.85893 0.98267 0.90705 1.35957 0.94141 1.04816 0.42774 0.18775 0.33458 1.15949 0.83052 0.90156 0.55729 1.01752 0.98614 0.98054 0.16784 0.10858 0.24944 1.16039 0.82961 0.95278 0.72838 0.81594 0.94766 0.97197 0.19991 0.17272 0.16961 1.17438 0.81392 0.76038 0.39922 0.89004 0.90580 0.80150 -0.13412 -0.14814 0.13122 1.17432 0.81400 0.73732 0.66607 0.82328 0.83015 0.94744 -0.01340 0.04134 0.13206 1.17434 0.81404 0.75117 0.55556 0.90749 0.93207 0.79493 0.01829 0.19888 0.20731 1.17435 0.81399 0.75165 0.56687 0.94236 0.89984 0.78805 0.12147 0.06133 0.21565 1.17438 0.81395 0.76930 0.36544 0.82111 0.90145 0.86264 -0.05868 -0.13346 0.14063 1.17436 0.81402 0.75480 0.56028 0.94945 0.89606 0.77828 0.15408 0.07813 0.19845 1.17437 0.81401 0.75484 0.55855 0.90357 0.94556 0.77440 0.06064 0.17621 0.19020 1.17429 0.81390 0.75429 0.44569 0.87668 0.84187 0.91959 0.01168 0.10973 -0.17303 1.17455 0.81379 0.81043 0.19219 0.82968 0.83639 0.81770 0.09433 0.10638 0.11559 1.17438 0.81400 0.75595 0.55051 0.86192 0.82365 0.93239 0.09112 0.15648 0.18850 1.17438 0.81397 0.75593 0.55786 0.89374 0.81736 0.90716 0.16278 0.14436 0.10388 1.17456 0.81373 0.78102 0.29432 0.80489 0.87197 0.88222 0.22091 0.17530 0.14551 1.17438 0.81413 0.75669 0.51468 0.88730 0.82582 0.91013 0.15795 0.13172 0.04765 1.17438 0.81411 0.75643 0.51190 0.86867 0.82687 0.92765 0.03110 0.14944 0.16045 1.17442 0.81412 0.76119 0.51620 0.87998 0.82555 0.90259 0.13648 0.19555 0.01173 0.48680 0.21898 0.51492 0.22737 0.50960 0.20783 0.50545 0.20690 0.50559 0.20720 0.51198 0.21915 0.51195 0.21530 0.51697 0.24019 0.51696 0.24117 0.51683 0.24155 5.0544 -1.8426 0.6603 5.4202 -130.1775 -128.3360 -121.5351 -24.6619 -1.7267 11.5672 -3.4946 -1.6532 5.1478 -24.6619 -1.7267 11.5672 287.4027 -9.9734 -23.5054 27.5333 18.1892 -22.0319 7.5128 -25.4239 19.8291 -6.0577 -9199.5715 -2020.4422 -713.4720 -614.9536 456.6424 15.5115 148.0663 218.5819 42.9372 -1728.9590 -1464.7636 -469.4806 53.2153 18.4286 -1.5834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,9,10,12,13,18,7,14,11,8,15,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.3,16.1,18.1,19.1,20.1/rA:31OO1O1O1NN1C3CC3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s1s7;s7;s7;s5;s9s11;s10s11;;s1s2s14;s14;s14;s6s8;s16;s17;s19s20;s8;s9;s10;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338650 0.000000 7.123334 7.247329 0.000000 7.145712 7.966036 2.281149 0.000000 6.453991 6.969909 1.290309 1.290337 0.000000 3.400375 5.084811 8.307786 7.715764 7.361302 0.000000 2.481859 3.454161 5.020612 5.019906 4.285633 3.566958 0.000000 1.507188 2.730400 6.506787 6.520598 5.809742 2.663350 1.524911 0.000000 3.292317 3.328950 4.181407 4.804673 3.781937 4.863432 1.418729 2.529208 0.000000 3.343403 4.780253 4.804815 4.181095 3.781917 3.667408 1.416952 2.567873 2.456089 0.000000 5.016509 5.629110 2.382029 2.382276 1.488006 5.969357 2.797628 4.321822 2.423007 2.423421 0.000000 4.522919 4.587059 2.774652 3.652219 2.497124 5.939005 2.451415 3.831755 1.407525 2.838110 1.411477 0.000000 4.560162 5.734427 3.651468 2.774048 2.496397 5.000474 2.450120 3.857477 2.837408 1.407777 1.411231 2.471977 0.000000 2.403904 2.445662 8.356182 8.708544 7.916925 5.601656 4.554512 3.782790 4.841003 5.467520 6.629400 5.928185 6.452724 0.000000 1.418288 1.255573 7.440868 7.848082 6.992161 4.616638 3.312619 2.464989 3.588251 4.423942 5.617646 4.823539 5.477398 1.483592 0.000000 3.711116 2.899411 9.016401 9.639986 8.751365 6.890478 5.658401 4.949075 5.667594 6.680452 7.545870 6.683838 7.566666 1.420821 2.487239 0.000000 2.767097 3.713614 8.852015 8.876218 8.261167 5.602613 5.009153 4.274183 5.567657 5.607235 7.006799 6.567055 6.600316 1.420342 2.540434 2.462510 0.000000 2.373097 3.983978 7.438279 7.081431 6.578965 1.191666 2.512994 1.471742 3.766437 2.935088 5.127073 4.930645 4.324902 4.685191 3.567367 5.950278 4.869018 0.000000 4.852403 4.307033 10.056667 10.620649 9.792982 7.965405 6.892405 6.205861 6.945327 7.795299 8.655949 7.876799 8.639732 2.448690 3.786955 1.408744 2.835728 7.105160 0.000000 4.176882 4.890091 9.910391 9.935286 9.359316 6.885574 6.372065 5.683977 6.864417 6.901074 8.192123 7.778503 7.810481 2.446668 3.821274 2.831667 1.409801 6.230800 2.454324 0.000000 5.038473 5.128714 10.469234 10.756422 10.070636 7.964276 7.197719 6.513704 7.466185 7.891530 8.945417 8.364630 8.748214 2.823875 4.306768 2.446174 2.448937 7.225257 1.415944 1.415612 0.000000 2.117734 2.251490 6.795137 7.112010 6.265868 3.211311 2.168864 1.108002 2.648019 3.429755 4.806112 4.038720 4.592789 3.939239 2.484787 4.879795 4.725141 2.123682 6.228279 6.108216 6.748991 0.000000 3.345843 2.626479 4.846653 5.778956 4.668152 5.227923 2.178287 2.712702 1.094994 3.444918 3.421489 2.174158 3.932309 4.535511 3.234982 5.155591 5.502351 4.081411 6.493690 6.771451 7.197880 2.413876 0.000000 3.449782 5.275970 5.775506 4.839852 4.663563 3.048385 2.181484 2.784820 3.448321 1.095201 3.419111 3.933277 2.169957 5.673760 4.737949 6.995476 5.592205 2.613393 8.038586 6.856721 7.979397 3.778130 4.348401 0.000000 5.342057 4.994037 2.429519 3.973978 2.693294 6.937576 3.453619 4.718639 2.190798 3.930502 2.170317 1.092785 3.451039 6.463327 5.409542 7.026152 7.225376 5.900559 8.200466 8.371478 8.809706 4.752026 2.534117 5.025662 0.000000 5.398483 6.761354 3.971078 2.426340 2.690355 5.490275 3.452733 4.756312 3.929841 2.191868 2.169015 3.450393 1.092870 7.292281 6.409824 8.452331 7.279562 4.999924 9.453088 8.424748 9.441480 5.565727 5.024805 2.528632 4.333847 0.000000 4.057584 2.564800 8.873045 9.726871 8.734175 7.173898 5.719916 5.051409 5.510331 6.888163 7.548918 6.524826 7.730517 2.172646 2.665291 1.094914 3.446032 6.171119 2.187317 3.926364 3.447242 4.758959 4.816954 7.323902 6.737522 8.691664 0.000000 2.399274 4.017871 8.585846 8.357540 7.857769 4.819291 4.542072 3.827723 5.339606 4.932501 6.580552 6.323352 5.980762 2.177720 2.762913 3.448959 1.093195 4.192461 3.928851 2.182279 3.444846 4.488089 5.462495 4.756823 7.109337 6.570344 4.340413 0.000000 5.831173 4.971887 10.690328 11.413730 10.532165 8.952846 7.777842 7.117640 7.696454 8.741979 9.446746 8.584493 9.538426 3.441699 4.659321 2.173108 3.930643 8.071628 1.094920 3.446253 2.181259 7.034611 7.148677 9.045546 8.798038 10.379651 2.523226 5.023771 0.000000 4.816629 5.850823 10.446309 10.262665 9.809371 7.193240 6.948017 6.298751 7.567630 7.289979 8.683722 8.425064 8.174319 3.439624 4.709421 3.926602 2.173017 6.670547 3.445815 1.094942 2.180173 6.846343 7.592583 7.115748 9.079907 8.670014 5.021303 2.514694 4.349987 0.000000 6.106218 6.203551 11.372375 11.638540 10.988137 8.952909 8.255372 7.591457 8.518952 8.895511 9.914985 9.368627 9.713861 3.919474 5.402300 3.437732 3.440038 8.260320 2.179976 2.179771 1.095599 7.841819 8.259805 8.953937 9.788214 10.362594 4.354284 4.349971 2.511047 2.509630 0.000000 0.4920869 0.1437768 0.1276993 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8989 LenP2D= 28985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.202055578546 -986.102994563704 0.099061014842 -986.513663820485 -0.410669256782 -986.498087272425 0.015576548060 -986.599673312445 -0.101586040020 -986.631187579921 -0.031514267476 -986.632162659000 -0.000975079079 -986.632603486811 -0.000440827811 -986.632764067532 -0.000160580721 -986.632797015519 -0.000032947987 -986.632729422860 0.000067592659 -986.632729834462 -0.000000411602 -986.632729819731 0.000000014731 -986.632730077080 -0.000000257348 -986.632730103259 -0.000000026179 -986.632730106295 -0.000000003036 -986.632730106815 -0.000000000520 -986.632730106901 -0.000000000086 -986.632730106953 -0.000000000051 -986.632730107 19 9.832950861309e+02 -5.257562409343e+03 1.810313923208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98856251e+00 -7.24948920e-01 2.59792423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002666650 -0.007132218 -0.015468246 0.012224207 0.033628841 0.060581496 -0.074963074 0.047215631 0.038361888 0.001434952 -0.090203126 -0.033759628 0.060125688 0.035198574 -0.003683390 -0.000923209 0.059968907 -0.065628205 0.001818332 0.006296470 0.004068416 0.002301105 0.003823979 0.007406366 0.000278408 0.004602563 0.001308182 0.008386847 -0.005054735 -0.004854126 0.008471850 0.005022429 -0.000525997 -0.014292996 0.003303003 0.004714299 -0.005034069 -0.012582022 -0.003364818 -0.001128965 0.005938036 0.007791025 -0.003734972 -0.028091446 -0.044211697 0.002030083 0.003782289 0.009306686 -0.009105991 0.001174831 -0.008855710 -0.000691335 -0.049766502 0.063143207 0.007918653 -0.002309062 0.007598470 -0.001587315 -0.003073710 -0.009861687 0.008543428 -0.008086427 -0.003811993 -0.002524893 -0.004229543 -0.011356547 0.000521083 0.002484493 0.000979125 -0.001382478 0.000878831 0.001110336 0.001051732 -0.001968112 -0.000817348 -0.001070227 0.001799442 0.000955185 -0.000931263 0.001084979 0.000715405 0.000476443 0.000324661 0.000293317 0.002472930 -0.001003075 0.001983955 -0.000142854 -0.001098972 -0.003146924 0.002124547 -0.001929008 -0.000971043 0.090203126 0.022625845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -986.659221956475 -986.659293594665 -0.000071638190 -986.659293629261 -0.000000034596 -986.659293881460 -0.000000252199 -986.659294098741 -0.000000217281 -986.659294210308 -0.000000111568 -986.659294223377 -0.000000013069 -986.659294223522 -0.000000000145 -986.659294223583 -0.000000000061 -986.659294223617 -0.000000000034 -986.659294224 10 9.820217539361e+02 -5.227729599003e+03 1.796318514210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840499 -18.812170 -18.812161 -18.791951 -14.222676 -14.047401 -10.059305 -10.033257 -9.992828 -9.977331 -9.970141 -9.954666 -9.954333 -9.952707 -9.951383 -9.950977 -9.938344 -9.937361 -9.937138 -9.934176 -9.934020 -1.121647 -1.037918 -0.966562 -0.962495 -0.867283 -0.837306 -0.808930 -0.779780 -0.734389 -0.725015 -0.711597 -0.703586 -0.649906 -0.609487 -0.600682 -0.575481 -0.559608 -0.545163 -0.523907 -0.512262 -0.498202 -0.482154 -0.480237 -0.462345 -0.459082 -0.437550 -0.435108 -0.428904 -0.421602 -0.421164 -0.414318 -0.411035 -0.401603 -0.383767 -0.374410 -0.354754 -0.348934 -0.347707 -0.341318 -0.331553 -0.328199 -0.326596 -0.319987 -0.293793 -0.281589 -0.274995 -0.271283 -0.267826 -0.261840 -0.257892 -0.254956 -0.249789 -0.152087 -0.112985 -0.085235 -0.081397 -0.064429 -0.047582 -0.040344 -0.019619 0.043526 0.049873 0.056152 0.075669 0.083471 0.087678 0.090826 0.096154 0.110222 0.117634 0.122387 0.130289 0.135095 0.136695 0.139872 0.143167 0.150115 0.164601 0.178448 0.181679 0.187600 0.191494 0.200653 0.216507 0.230369 0.232669 0.240957 0.247851 0.255989 0.257451 0.260691 0.265402 0.279246 0.287688 0.294472 0.301373 0.307972 0.309893 0.314411 0.316051 0.320729 0.329250 0.335680 0.341209 0.347254 0.356008 0.359088 0.364852 0.366673 0.369902 0.373622 0.382590 0.385002 0.395091 0.396829 0.398346 0.402574 0.411787 0.429204 0.436958 0.443666 0.452933 0.460402 0.462814 0.475241 0.488745 0.501798 0.522521 0.527174 0.534498 0.544232 0.554726 0.570654 0.578142 0.586211 0.596964 0.603168 0.606675 0.620817 0.634615 0.640492 0.665863 0.668628 0.673639 0.686372 0.693001 0.711555 0.723367 0.744150 0.748216 0.761783 0.797756 0.818238 0.830530 0.835496 0.860938 0.872974 0.883411 0.888345 0.896341 0.919739 0.926204 0.956471 0.966766 0.991156 1.009235 1.018973 1.023548 1.033236 1.039770 1.081244 1.106782 1.159544 1.171249 1.206905 1.223840 1.247808 1.258280 1.302777 1.309298 1.344596 1.363666 1.435704 1.464695 1.533501 1.684986 1.731731 1.759478 22.228616 22.276522 22.453092 22.469786 22.519724 22.526995 22.535071 22.563611 22.580064 22.620839 22.640860 22.652751 22.681928 22.735867 22.745277 31.329493 31.457310 41.436906 41.494133 41.534618 41.542528 29.115304 29.115917 29.117601 29.116758 22.046808 22.047802 15.956126 15.958063 15.954652 15.947690 15.954635 15.953992 15.954090 15.954064 15.953601 15.954114 15.956175 15.954418 15.954704 15.955763 15.955755 2.499752 2.460555 2.820021 2.779718 2.229136 1.586999 1.519718 1.764461 1.761256 1.634531 1.739624 1.639969 1.992849 1.702659 1.502850 1.493748 1.794621 1.700262 1.425135 1.514127 1.704508 1.679804 1.709835 1.622204 2.140739 1.366167 1.929506 1.643462 1.439405 1.566200 1.513861 1.472598 1.197351 1.552765 1.279143 1.814766 1.273717 1.312232 1.474538 1.892778 1.474045 1.570715 1.655745 2.202376 2.187719 1.635626 1.447635 2.380253 2.365595 1.310885 1.164073 2.590611 2.418397 1.831713 1.915837 1.569613 1.396225 1.911560 1.840089 1.904787 2.632662 2.017372 1.649699 1.784535 1.779277 1.979056 1.645052 1.965111 1.197867 1.466170 1.422206 1.664351 1.936707 1.639332 1.454842 1.584816 2.061527 2.074902 2.224168 1.404899 1.387684 1.519311 1.210889 1.702494 1.516256 1.514347 1.537388 1.592179 1.721904 1.558063 1.427002 1.597445 1.515528 1.496598 1.724212 1.523216 1.435570 1.559161 1.600125 1.634832 1.515192 1.655098 1.741727 1.727102 1.638437 1.864254 1.687358 1.802843 2.130093 1.757424 1.750684 2.036699 1.947913 2.051197 1.870779 1.714123 1.894151 1.985802 1.772172 2.001390 2.167320 1.727144 1.781983 1.575186 2.146045 2.071700 1.855549 2.243372 2.631309 2.112651 2.271597 2.281943 2.370516 3.061914 2.383189 2.902951 2.640334 2.074792 2.110022 2.076709 2.014192 2.622886 2.313858 2.307458 2.772488 2.468303 2.236603 2.232081 2.540612 2.788224 2.444724 2.568716 3.092498 2.739967 2.745469 2.676817 2.809786 2.635802 2.853579 2.851026 2.899084 3.008145 3.015345 2.885721 2.936121 3.040996 3.032120 3.066567 3.041952 3.128863 2.886306 2.648355 2.622144 2.665349 2.812289 3.009637 2.882682 2.878610 2.857909 3.733285 2.822578 3.953420 3.016872 2.921860 4.840288 5.105960 5.362013 5.368694 57.411406 57.408018 57.408051 57.415915 57.410498 57.405794 57.407436 57.401499 57.400091 57.383876 57.391167 57.396535 57.398588 57.382902 57.380780 80.066854 80.060441 105.851750 105.847475 105.839129 105.838665 9.820217539361D+02 PT9947S 2018-02-27T15:16:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.325738 -0.209765 -0.180260 -0.180450 0.041061 0.051036 0.405784 -0.152590 -0.354072 -0.335554 0.343251 -0.357918 -0.352340 0.225303 0.208980 -0.348901 -0.331419 -0.164431 -0.220451 -0.221010 -0.217813 0.294222 0.257709 0.282562 0.287645 0.287205 0.268873 0.272753 0.242837 0.241871 0.241621 0.00000 -14.04740 -10.05931 -10.03326 -9.99283 -9.97733 -9.97014 -9.95467 -9.95433 -9.95271 -9.95138 -9.95098 -9.93834 -9.93736 -9.93714 -9.93418 -9.93402 -1.12165 -1.03792 -0.96656 -0.96249 -0.86728 -0.83731 -0.80893 -0.77978 -0.73439 -0.72502 -0.71160 -0.70359 -0.64991 -0.60949 -0.60068 -0.57548 -0.55961 -0.54516 -0.52391 -0.51226 -0.49820 -0.48215 -0.48024 -0.46234 -0.45908 -0.43755 -0.43511 -0.42890 -0.42160 -0.42116 -0.41432 -0.41103 -0.40160 -0.38377 -0.37441 -0.35475 -0.34893 -0.34771 -0.34132 -0.33155 -0.32820 -0.32660 -0.31999 -0.29379 -0.28159 -0.27499 -0.27128 -0.26783 -0.26184 -0.25789 -0.25496 -0.24979 -0.15209 -0.11298 -0.08523 -0.08140 -0.06443 -0.04758 -0.04034 -0.01962 0.04353 0.04987 0.05615 0.07567 0.08347 0.08768 0.09083 0.09615 0.11022 0.11763 0.12239 0.13029 0.13510 0.13670 0.13987 0.14317 0.15012 0.16460 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13248 0.85915 0.95472 0.92164 1.05278 1.17958 1.15941 0.28034 0.39860 0.34061 1.13252 0.85915 0.97337 0.86731 1.20958 1.07817 1.08967 0.41550 0.35226 0.28129 1.13277 0.85881 0.99236 0.93065 1.26000 1.12822 0.89578 0.41943 0.38735 0.19396 1.13277 0.85881 0.99235 0.93081 1.10658 1.08121 1.09617 0.33690 0.36183 0.30243 1.15967 0.83046 0.89564 0.64450 0.98803 0.97330 0.94590 0.21177 0.26972 0.05232 1.16048 0.82956 0.95815 0.76479 0.80896 0.88256 1.00217 0.21536 0.19430 0.16733 1.17440 0.81392 0.75927 0.40015 0.84974 0.80297 0.92920 -0.06635 0.10782 -0.26952 1.17437 0.81395 0.73969 0.66923 0.80292 0.85399 0.92816 -0.00828 0.07917 0.12431 1.17438 0.81400 0.75338 0.58540 0.88181 0.80380 0.92890 0.13305 0.19726 0.09823 1.17438 0.81399 0.75235 0.58584 0.86464 0.79916 0.95106 0.08857 0.14818 0.17030 1.17442 0.81398 0.77033 0.37328 0.80065 0.81707 0.94849 0.01326 0.12860 -0.22248 1.17438 0.81402 0.75504 0.57145 0.86180 0.79328 0.95958 0.11782 0.17203 0.14351 1.17438 0.81403 0.75559 0.56953 0.88790 0.80199 0.92509 0.15462 0.18303 0.08586 1.17433 0.81391 0.75299 0.47020 0.85770 0.83663 0.92321 0.02158 0.10171 -0.17452 1.17464 0.81380 0.80886 0.24335 0.83483 0.81032 0.79612 0.08217 0.11363 0.09957 1.17441 0.81401 0.75656 0.55934 0.85722 0.81731 0.92674 0.09149 0.17077 0.16590 1.17441 0.81400 0.75616 0.56882 0.87919 0.80636 0.91626 0.13773 0.13648 0.13951 1.17460 0.81370 0.78277 0.33989 0.78929 0.83010 0.90171 0.22552 0.20731 0.13002 1.17441 0.81415 0.75650 0.52432 0.87406 0.81665 0.91599 0.12726 0.12816 0.08535 1.17441 0.81414 0.75637 0.52247 0.86003 0.82296 0.92314 0.04719 0.16785 0.12620 1.17446 0.81414 0.76132 0.52867 0.87520 0.81664 0.89743 0.16302 0.19307 -0.00857 0.49737 0.20883 0.50966 0.20787 0.51097 0.22563 0.50566 0.20288 0.50555 0.20300 0.51046 0.21957 0.51154 0.21493 0.51455 0.24607 0.51454 0.24725 0.51467 0.24680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.279309 -0.258823 -0.199336 -0.199857 0.028688 0.016349 0.498390 -0.177504 -0.370221 -0.348445 0.382412 -0.362908 -0.352018 0.222245 0.222721 -0.333762 -0.328934 -0.194903 -0.216844 -0.214768 -0.215380 0.293803 0.282470 0.263394 0.291459 0.291451 0.269969 0.273537 0.239378 0.238215 0.238530 0.00000 2.11017531e+00 -3.92677607e-01 1.63030110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3635 -0.9981 0.4144 5.4713 -127.9396 -128.9398 -124.4229 -22.0089 6.8673 12.3564 -0.8388 -1.8390 2.6779 -22.0089 6.8673 12.3564 277.7855 7.8506 11.9723 45.8091 23.0967 -32.9419 22.4779 -28.6570 17.3765 -15.5907 -8611.1276 -1646.0475 -1353.5500 -732.7431 481.4236 11.9025 390.3988 213.0213 399.0345 -1663.6490 -1541.8679 -599.4532 180.6864 39.4966 -44.9037 0 -986.6592942 6.433E-9 2.243E-5 -0.6236581,-1.3672853,1.9909434,-16.3630544,5.1056511,9.1866853 C01 [X(C15H10N2O4)] 2.1101753 -0.3926776 0.1630301 @ 0.000063398 -0.000039680 0.000039085 -0.000006073 0.000027837 0.000059318 0.000021019 0.000007772 -0.000006117 0.000029138 0.000020566 -0.000020440 -0.000040167 -0.000032817 0.000009866 0.000006614 0.000003169 0.000031101 -0.000021558 -0.000020798 -0.000038604 -0.000015382 0.000033962 0.000039637 -0.000027333 -0.000033176 0.000042906 0.000030089 0.000024264 -0.000002891 0.000005408 0.000009124 -0.000025787 0.000021439 0.000017861 -0.000002576 -0.000025860 -0.000001805 0.000020453 -0.000000967 0.000008274 0.000016569 -0.000038400 -0.000018479 -0.000102791 -0.000007956 -0.000019100 0.000006115 0.000011541 0.000004118 -0.000008967 0.000003363 0.000023492 -0.000025942 0.000002873 -0.000000011 -0.000003001 -0.000010214 -0.000003989 -0.000008871 0.000004490 0.000001658 -0.000002296 0.000011244 0.000001377 0.000005158 -0.000005257 -0.000004198 -0.000007043 -0.000001658 0.000001823 0.000005643 -0.000011886 -0.000017764 -0.000003141 0.000002443 0.000005722 -0.000008961 -0.000000210 -0.000003099 0.000001549 -0.000000847 0.000007483 0.000000204 -0.000002956 -0.000010122 -0.000001322 0.000004332 0.000008341 -0.000004438 -0.000000664 -0.000001807 -0.000004415 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,9,10,12,13,18,7,14,11,8,15,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.3,16.1,18.1,19.1,20.1/rA:31OO1O1O1NN1C3CC3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s1s7;s7;s7;s5;s9s11;s10s11;;s1s2s14;s14;s14;s6s8;s16;s17;s19s20;s8;s9;s10;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000269576 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,9,10,12,13,18,7,14,11,8,15,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.3,16.1,18.1,19.1,20.1/rA:31OO1O1O1NN1C3CC3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s1s7;s7;s7;s5;s9s11;s10s11;;s1s2s14;s14;s14;s6s8;s16;s17;s19s20;s8;s9;s10;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7284.inp" -scrdir="/scratch/" chk=000269576-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 000269576 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000046 0.069192 0.023590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.430298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.7300407176 230 544 230 73 73 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,9,10,12,13,18,7,14,11,8,15,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.3,16.1,18.1,19.1,20.1/rA:31OO1O1O1NN1C3CC3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s1s7;s7;s7;s5;s9s11;s10s11;;s1s2s14;s14;s14;s6s8;s16;s17;s19s20;s8;s9;s10;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338649 0.000000 7.123333 7.247329 0.000000 7.145712 7.966037 2.281149 0.000000 6.453991 6.969909 1.290309 1.290337 0.000000 3.400375 5.084811 8.307786 7.715765 7.361303 0.000000 2.481858 3.454161 5.020612 5.019907 4.285634 3.566958 0.000000 1.507187 2.730399 6.506786 6.520599 5.809742 2.663351 1.524911 0.000000 3.292316 3.328950 4.181407 4.804673 3.781937 4.863432 1.418728 2.529207 0.000000 3.343403 4.780253 4.804814 4.181095 3.781917 3.667409 1.416953 2.567874 2.456089 0.000000 5.016509 5.629110 2.382029 2.382276 1.488006 5.969357 2.797628 4.321822 2.423007 2.423422 0.000000 4.522919 4.587059 2.774651 3.652219 2.497124 5.939005 2.451415 3.831754 1.407525 2.838110 1.411476 0.000000 4.560162 5.734426 3.651468 2.774048 2.496397 5.000474 2.450120 3.857477 2.837407 1.407777 1.411231 2.471976 0.000000 2.403903 2.445662 8.356181 8.708544 7.916924 5.601655 4.554511 3.782789 4.841002 5.467520 6.629400 5.928185 6.452723 0.000000 1.418288 1.255574 7.440868 7.848083 6.992161 4.616638 3.312618 2.464989 3.588251 4.423942 5.617646 4.823540 5.477398 1.483591 0.000000 3.711116 2.899411 9.016400 9.639986 8.751364 6.890478 5.658401 4.949075 5.667594 6.680452 7.545869 6.683838 7.566665 1.420822 2.487238 0.000000 2.767098 3.713615 8.852015 8.876219 8.261167 5.602613 5.009153 4.274184 5.567657 5.607235 7.006800 6.567056 6.600316 1.420342 2.540434 2.462510 0.000000 2.373097 3.983978 7.438279 7.081431 6.578964 1.191666 2.512993 1.471742 3.766437 2.935088 5.127073 4.930645 4.324901 4.685191 3.567368 5.950278 4.869019 0.000000 4.852403 4.307033 10.056667 10.620649 9.792982 7.965405 6.892405 6.205861 6.945327 7.795300 8.655950 7.876800 8.639732 2.448690 3.786955 1.408745 2.835727 7.105160 0.000000 4.176883 4.890092 9.910391 9.935286 9.359315 6.885574 6.372065 5.683977 6.864417 6.901074 8.192123 7.778503 7.810480 2.446668 3.821274 2.831668 1.409801 6.230800 2.454324 0.000000 5.038473 5.128714 10.469234 10.756422 10.070635 7.964275 7.197718 6.513703 7.466185 7.891530 8.945417 8.364630 8.748213 2.823876 4.306768 2.446175 2.448937 7.225257 1.415944 1.415611 0.000000 2.117733 2.251490 6.795137 7.112011 6.265868 3.211311 2.168864 1.108002 2.648019 3.429756 4.806112 4.038720 4.592788 3.939239 2.484788 4.879795 4.725142 2.123683 6.228279 6.108216 6.748991 0.000000 3.345843 2.626478 4.846653 5.778957 4.668152 5.227923 2.178287 2.712702 1.094995 3.444919 3.421489 2.174159 3.932310 4.535510 3.234982 5.155590 5.502352 4.081411 6.493690 6.771451 7.197880 2.413876 0.000000 3.449783 5.275970 5.775505 4.839852 4.663562 3.048386 2.181484 2.784821 3.448321 1.095200 3.419110 3.933277 2.169957 5.673760 4.737949 6.995476 5.592205 2.613393 8.038586 6.856721 7.979396 3.778130 4.348401 0.000000 5.342057 4.994037 2.429518 3.973979 2.693294 6.937577 3.453619 4.718639 2.190798 3.930503 2.170317 1.092785 3.451039 6.463327 5.409542 7.026152 7.225376 5.900560 8.200467 8.371478 8.809706 4.752027 2.534117 5.025662 0.000000 5.398482 6.761354 3.971078 2.426341 2.690356 5.490275 3.452734 4.756312 3.929841 2.191867 2.169016 3.450393 1.092871 7.292280 6.409824 8.452331 7.279562 4.999923 9.453088 8.424747 9.441480 5.565728 5.024806 2.528632 4.333847 0.000000 4.057584 2.564801 8.873045 9.726871 8.734175 7.173898 5.719916 5.051409 5.510331 6.888164 7.548918 6.524827 7.730517 2.172646 2.665291 1.094913 3.446032 6.171119 2.187317 3.926363 3.447241 4.758959 4.816954 7.323902 6.737523 8.691664 0.000000 2.399275 4.017871 8.585846 8.357541 7.857770 4.819291 4.542072 3.827723 5.339607 4.932502 6.580552 6.323353 5.980762 2.177720 2.762913 3.448959 1.093196 4.192461 3.928851 2.182278 3.444846 4.488089 5.462496 4.756823 7.109338 6.570344 4.340414 0.000000 5.831173 4.971887 10.690328 11.413730 10.532165 8.952846 7.777842 7.117640 7.696454 8.741980 9.446747 8.584494 9.538426 3.441699 4.659321 2.173108 3.930643 8.071628 1.094921 3.446253 2.181259 7.034611 7.148676 9.045547 8.798038 10.379651 2.523226 5.023772 0.000000 4.816629 5.850822 10.446308 10.262665 9.809371 7.193239 6.948017 6.298751 7.567629 7.289979 8.683722 8.425064 8.174319 3.439624 4.709420 3.926602 2.173016 6.670546 3.445815 1.094941 2.180172 6.846343 7.592583 7.115748 9.079907 8.670013 5.021302 2.514694 4.349986 0.000000 6.106218 6.203552 11.372375 11.638540 10.988137 8.952909 8.255372 7.591456 8.518952 8.895511 9.914985 9.368627 9.713861 3.919475 5.402300 3.437733 3.440038 8.260321 2.179977 2.179771 1.095600 7.841820 8.259805 8.953938 9.788214 10.362594 4.354284 4.349971 2.511047 2.509630 0.000000 C15H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,16,17,9,10,12,13,18,7,14,11,8,15,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,15.3,16.1,18.1,19.1,20.1/rA:31OO1O1O1NN1C3CC3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s1s7;s7;s7;s5;s9s11;s10s11;;s1s2s14;s14;s14;s6s8;s16;s17;s19s20;s8;s9;s10;s12;s13;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4920869 0.1437768 0.1276993 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= 10731 NPrTT= 56416 LenC2= 8989 LenP2D= 28985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -986.218433586036 -986.345773797212 -0.127340211176 -986.476663077753 -0.130889280540 -984.371029236032 2.105633841721 -986.371825613594 -2.000796377562 -986.607792811644 -0.235967198050 -986.553296085032 0.054496726611 -986.646645124509 -0.093349039476 -986.657786452766 -0.011141328257 -986.658697915817 -0.000911463052 -986.659408230284 -0.000710314467 -986.659465272184 -0.000057041900 -986.659267243530 0.000198028655 -986.659266967347 0.000000276183 -986.659268104446 -0.000001137099 -986.659268454236 -0.000000349791 -986.659268593065 -0.000000138829 -986.659268615500 -0.000000022435 -986.659268619532 -0.000000004032 -986.659268619923 -0.000000000391 -986.659268619975 -0.000000000052 -986.659268619981 -0.000000000006 -986.659268620 22 9.820219379229e+02 -5.227729947864e+03 1.796318700604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 4.75D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 2.56D+02 3.39D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 1.45D+00 1.29D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 1.20D-03 4.51D-03. 85 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 2.97D-07 5.93D-05. 24 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 2.53D-11 7.90D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 5.34D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 484 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.186 5.487 170.739 3.193 26.107 164.930 387.777 8.862 346.502 21.951 114.603 422.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2308.200S 2018-02-27T15:26:35.000+01:00 -18.84050 -18.81217 -18.81216 -18.79195 -14.22267 -14.04740 -10.05931 -10.03325 -9.99282 -9.97733 -9.97013 -9.95466 -9.95433 -9.95270 -9.95139 -9.95097 -9.93834 -9.93737 -9.93714 -9.93417 -9.93402 -1.12164 -1.03792 -0.96656 -0.96249 -0.86728 -0.83730 -0.80894 -0.77978 -0.73439 -0.72502 -0.71159 -0.70359 -0.64991 -0.60949 -0.60068 -0.57548 -0.55960 -0.54516 -0.52390 -0.51226 -0.49820 -0.48215 -0.48023 -0.46235 -0.45908 -0.43755 -0.43511 -0.42890 -0.42160 -0.42116 -0.41432 -0.41103 -0.40160 -0.38376 -0.37441 -0.35475 -0.34893 -0.34770 -0.34132 -0.33155 -0.32820 -0.32660 -0.31999 -0.29379 -0.28159 -0.27499 -0.27129 -0.26782 -0.26184 -0.25789 -0.25496 -0.24978 -0.15209 -0.11299 -0.08523 -0.08140 -0.06443 -0.04757 -0.04034 -0.01962 0.04355 0.04987 0.05616 0.07567 0.08347 0.08769 0.09083 0.09614 0.11022 0.11764 0.12240 0.13031 0.13511 0.13672 0.13987 0.14317 0.15012 0.16463 0.17845 0.18168 0.18760 0.19151 0.20065 0.21649 0.23041 0.23265 0.24095 0.24786 0.25601 0.25746 0.26074 0.26542 0.27927 0.28769 0.29447 0.30139 0.30795 0.30989 0.31441 0.31608 0.32074 0.32928 0.33568 0.34122 0.34723 0.35604 0.35918 0.36484 0.36668 0.36991 0.37362 0.38258 0.38501 0.39510 0.39683 0.39836 0.40257 0.41179 0.42924 0.43697 0.44368 0.45294 0.46041 0.46279 0.47527 0.48874 0.50182 0.52250 0.52717 0.53451 0.54423 0.55473 0.57064 0.57814 0.58619 0.59695 0.60315 0.60667 0.62075 0.63458 0.64046 0.66585 0.66859 0.67362 0.68636 0.69300 0.71152 0.72335 0.74416 0.74819 0.76177 0.79774 0.81824 0.83051 0.83549 0.86094 0.87298 0.88341 0.88834 0.89635 0.91974 0.92622 0.95646 0.96680 0.99116 1.00921 1.01900 1.02353 1.03324 1.03975 1.08127 1.10679 1.15954 1.17127 1.20694 1.22384 1.24780 1.25830 1.30279 1.30930 1.34462 1.36365 1.43571 1.46468 1.53351 1.68499 1.73173 1.75950 22.22862 22.27652 22.45309 22.46979 22.51973 22.52699 22.53508 22.56361 22.58007 22.62084 22.64086 22.65275 22.68194 22.73588 22.74527 31.32950 31.45731 41.43691 41.49413 41.53462 41.54253 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.279364 -0.258834 -0.199363 -0.199892 0.028646 0.016388 0.498524 -0.177224 -0.370352 -0.348506 0.382672 -0.363025 -0.352082 0.222240 0.222725 -0.333732 -0.328963 -0.195031 -0.216802 -0.214810 -0.215345 0.293718 0.282427 0.263433 0.291467 0.291472 0.269963 0.273541 0.239362 0.238234 0.238513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C C C C C C C -0.279364 -0.258834 -0.199363 -0.199892 0.028646 0.016388 0.498524 0.116493 -0.087925 -0.085073 0.382672 -0.071558 -0.060610 0.222240 0.222725 -0.063769 -0.055422 -0.195031 0.022560 0.023424 0.023168 0.00000 -2.09713487e+00 -4.84879447e-01 2.89837473e-02 2.42186363e+02 5.48741194e+00 1.70738747e+02 3.19261765e+00 2.61070624e+01 1.64930099e+02 -7.3631 0.0003 0.0006 0.0008 0.5810 8.1274 19.4317 23.0214 33.0108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4157 22.9551 32.9910 63.8134 66.5833 72.6121 92.2073 108.0496 153.4239 159.0783 217.6793 221.7751 257.8831 300.9948 339.8320 348.1519 381.1657 401.9193 408.8914 437.2587 442.1232 491.1538 503.2245 516.0754 586.5747 613.2799 624.1239 650.3170 666.8648 670.7907 679.7676 699.0906 742.6258 768.0107 792.8546 795.2783 835.1618 858.9415 864.4846 865.6589 889.6490 957.4919 989.9639 992.2326 997.2270 999.1697 1002.1736 1006.6698 1010.2730 1011.7841 1034.4804 1088.4257 1091.7038 1117.9695 1177.0452 1185.7292 1188.6125 1198.3476 1220.9158 1232.3176 1283.1570 1288.7267 1318.5401 1319.4851 1373.5918 1391.9660 1402.4265 1428.4298 1439.6178 1477.8338 1481.5036 1584.1770 1600.5515 1610.3274 1610.8991 1623.1706 2209.1418 3011.0268 3136.0586 3148.2253 3150.3776 3155.9235 3159.4817 3170.8779 3182.7169 3185.6470 3188.0930 7.3044 5.1902 5.3362 7.8808 7.3505 8.1429 8.9104 9.1816 5.9624 8.1067 8.4907 8.4078 7.4569 6.9768 7.5796 8.2115 6.7074 2.8156 2.9075 5.6421 4.8275 8.8746 6.2678 5.2078 6.8694 6.4542 7.1598 7.6138 6.9895 4.6539 5.4481 1.6303 4.7597 8.2997 6.7359 2.2857 3.4684 1.4492 1.2996 3.0578 2.3174 1.4105 6.2304 1.4353 1.3931 4.7590 1.7494 2.4943 3.2990 1.3370 2.1491 1.5988 3.2465 1.3234 1.0581 1.1534 1.4804 2.0614 4.9783 2.7587 1.5793 1.4161 1.4209 1.3276 7.1839 9.8252 6.7697 3.0804 2.2538 2.2521 2.3582 6.5529 7.7026 6.0841 6.0526 10.8146 12.5939 1.0822 1.0859 1.0892 1.0912 1.0914 1.0939 1.0982 1.0982 1.0946 1.0958 0.0016 0.0016 0.0034 0.0189 0.0192 0.0253 0.0446 0.0632 0.0827 0.1209 0.2370 0.2436 0.2922 0.3724 0.5157 0.5864 0.5742 0.2680 0.2864 0.6356 0.5560 1.2614 0.9352 0.8172 1.3926 1.4303 1.6432 1.8971 1.8313 1.2338 1.4833 0.4694 1.5466 2.8843 2.4948 0.8517 1.4254 0.6300 0.5722 1.3501 1.0807 0.7619 3.5975 0.8325 0.8162 2.7992 1.0352 1.4893 1.9838 0.8064 1.3551 1.1160 2.2797 0.9745 0.8637 0.9554 1.2323 1.7441 4.3723 2.4683 1.5321 1.3857 1.4554 1.3619 7.9860 11.2163 7.8448 3.7032 2.7521 2.8979 3.0496 9.6893 11.6259 9.2956 9.2540 16.7877 36.2124 5.7810 6.2925 6.3603 6.3808 6.4047 6.4339 6.5058 6.5542 6.5448 6.5623 0.2823 0.4719 0.1957 2.3707 1.8615 2.6418 1.6839 2.8626 1.2855 2.9800 7.3391 1.7267 0.0333 10.6049 2.6918 7.2430 7.0807 0.0068 0.4296 1.9395 0.6290 3.4885 3.0472 4.3570 14.4059 0.9725 0.1947 7.7636 5.9313 26.5854 13.1804 90.5243 2.4919 40.9320 45.4469 14.2926 37.2078 15.2573 7.3848 114.6664 7.6027 3.8568 24.1397 1.5153 1.1173 264.8117 30.3523 70.3913 19.2641 0.1694 63.6310 10.9659 15.0034 12.1209 0.6730 72.7534 70.1207 29.6474 258.5628 175.9829 10.5851 86.7243 3.8337 1.2011 98.4366 3.6000 3.9433 47.7597 20.9606 6.5131 4.3810 35.7026 4.3291 24.2983 12.1920 182.6884 0.5166 25.8374 0.3434 7.4183 1.5322 0.1841 12.1323 18.8517 7.6356 1.0349 2.8828 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.13 0.05 -0.04 -0.04 0.02 0.11 0.02 0.01 0.23 0.19 -0.12 0.15 0.08 -0.04 -0.05 -0.11 0.05 0.03 -0.08 0.05 0.00 -0.11 0.06 -0.01 -0.13 0.10 0.09 0.02 -0.02 0.10 0.02 0.00 0.03 -0.08 0.07 0.13 0.07 -0.05 -0.08 0.00 -0.01 -0.03 -0.06 0.02 -0.14 0.08 -0.04 -0.08 -0.02 0.00 -0.02 -0.11 0.05 -0.20 0.16 -0.08 -0.14 0.05 -0.04 -0.20 0.14 -0.07 0.00 -0.11 0.06 -0.06 -0.20 0.15 0.12 0.06 -0.06 0.00 -0.12 0.10 0.19 0.15 -0.10 -0.14 0.10 -0.05 -0.03 -0.09 0.03 -0.25 0.22 -0.11 -0.13 0.03 -0.03 -0.24 0.19 -0.10 0.02 0.00 -0.02 -0.09 0.15 -0.07 -0.13 -0.14 0.14 0.03 0.06 -0.02 -0.04 -0.03 0.05 -0.02 0.03 -0.03 0.01 0.03 -0.01 0.01 0.02 -0.02 -0.06 -0.06 0.06 0.07 0.10 -0.07 -0.02 0.00 0.03 -0.08 -0.08 0.08 0.06 0.09 -0.05 0.01 0.01 -0.02 -0.03 0.07 -0.04 -0.07 0.12 -0.06 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