Gaussian 09 GINC-KIMIK2023 CBGUSER 000299500 EM64L-G09RevD.01 19-Apr-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 264.15279999999984 0 1 AuxInfo=1/0/N:17,20,10,19,9,18,13,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(17,18)(19,20)/CRV:2.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NN2NNCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5;s7s11;s11;s6s9;s12;s8s15;s10;s13s16;s14;s19;s9;s9;s10;s10;s13;s15;s17;s17;s17;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17301.inp" -scrdir="/scratch/" chk=000299500.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299500 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 19 20 7 7 8 8 6 11 31 14 12 16 10 14 21 22 17 23 24 12 13 15 18 25 19 16 26 18 27 28 29 30 20 32 1.2161 1.2349 1.2205 1.22 1.3807 1.3802 1.0524 1.3103 1.4543 1.4682 1.5366 1.5121 1.1126 1.1109 1.525 1.1087 1.109 1.4359 1.4356 1.4131 1.3688 1.0965 1.4257 1.3865 1.1061 1.4267 1.0966 1.0972 1.0963 1.0987 1.2061 1.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 5 1 1 2 3 3 4 10 10 10 14 14 21 9 9 9 17 17 23 5 5 12 7 7 11 11 11 18 6 6 9 12 12 16 8 8 15 10 10 10 27 27 28 13 13 16 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 31 31 14 2 12 12 4 16 16 14 21 22 21 22 22 17 23 24 23 24 24 12 13 13 11 15 15 18 25 25 9 19 19 16 26 26 15 18 18 27 28 29 28 29 29 16 30 30 118.4809 121.5096 120.0094 120.3256 123.3482 118.6644 117.9873 124.9679 117.4653 117.5668 110.9481 109.854 110.4719 110.6658 109.0479 105.7253 111.2154 110.0101 109.6764 109.9131 109.9153 105.9766 120.0418 121.7192 118.239 123.4211 116.899 119.6799 121.2185 118.3077 120.4738 116.5592 126.4179 117.0224 120.3488 119.2661 120.3851 120.2822 119.1505 120.5673 111.8753 111.0051 111.9293 107.1318 107.4393 107.1973 119.9465 121.5255 118.528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 14 19 14 19 19 20 19 20 20 32 20 32 1 1 1 1 -1 -1 -2 -2 180.5564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.715 180.1134 180.027 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 11 31 6 6 31 31 5 5 1 1 2 2 3 3 4 4 14 14 14 21 21 21 22 22 22 10 10 21 21 22 22 9 9 9 23 23 23 24 24 24 5 5 13 13 5 5 12 12 7 7 11 11 11 11 25 25 12 12 26 26 8 8 15 15 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 11 11 11 11 14 14 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 14 14 12 13 12 13 9 19 11 15 11 15 15 18 15 18 17 23 24 17 23 24 17 23 24 6 19 6 19 6 19 27 28 29 27 28 29 27 28 29 7 15 7 15 18 25 18 25 16 26 16 26 16 30 16 30 8 18 8 18 13 30 13 30 179.7792 -0.3137 179.9885 -0.0131 0.08 -179.9216 -179.868 -0.1343 -179.989 0.0118 0.007 -179.9923 -179.9826 0.0104 0.016 -179.991 -179.0752 -57.0568 59.131 58.2406 -179.741 -63.5532 -58.0154 64.0031 -179.8091 -110.766 69.4745 11.4469 -168.3126 127.3386 -52.4208 -60.1677 -179.7835 60.4812 177.7576 58.1417 -61.5935 61.4869 -58.1289 -177.8642 -0.0291 179.9701 179.9725 -0.0283 -179.9746 0.0577 0.0238 -179.9439 -179.9895 0.0099 0.0112 -179.9894 -0.002 -179.9979 179.9651 -0.0308 -179.996 0.0112 0.0047 -179.9882 179.9911 -0.0129 -0.016 179.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8646 LenP2D= 27783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00271 0.00410 0.00787 0.01004 0.01524 0.01607 0.01629 0.01698 0.01766 0.01858 0.01931 0.02027 0.02037 0.02085 0.02125 0.02235 0.03105 0.03240 0.03450 0.03610 0.03689 0.04070 0.04676 0.05021 0.05530 0.05561 0.07854 0.07975 0.08013 0.08986 0.09685 0.09824 0.12033 0.12945 0.14956 0.15929 0.15979 0.15999 0.16016 0.16039 0.16115 0.19245 0.20400 0.22043 0.22290 0.22467 0.22720 0.24548 0.24921 0.24974 0.24992 0.25000 0.25030 0.25348 0.25575 0.27189 0.28028 0.29985 0.30282 0.31578 0.32287 0.32504 0.32723 0.32733 0.33113 0.33832 0.34012 0.34063 0.34091 0.34362 0.36285 0.36768 0.38852 0.39641 0.40540 0.41511 0.41941 0.42792 0.46630 0.48822 0.49739 0.50461 0.59881 0.69293 0.85302 0.93329 0.95215 0.97254 1.01203 RFO step: Lambda=-2.18908481D-08. 1 2 0.00106342 0.00000079 0.00000063 0.00000002 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 A52 A53 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 2.43183 2.48243 2.44569 2.44189 2.61978 2.60572 1.96943 2.52057 2.76788 2.78631 2.93781 2.86159 2.08790 2.09489 2.91527 2.09212 2.09183 2.72983 2.70956 2.66794 2.63052 2.06231 2.71611 2.64388 2.06535 2.68963 2.08997 2.08761 2.09044 2.06560 2.33759 2.03385 2.08975 2.15677 2.03666 2.03778 2.13399 2.08263 2.06657 2.16757 2.05212 2.06349 1.97090 1.91973 1.89536 1.88593 1.90830 1.88166 1.94995 1.90950 1.90255 1.91659 1.91935 1.86384 2.12689 2.10388 2.05241 2.13462 2.03524 2.11333 2.11701 2.04769 2.11849 2.04948 2.14385 2.08980 2.07863 2.09373 2.11083 2.07950 2.08462 2.11906 1.94073 1.93676 1.94087 1.88085 1.88076 1.88126 2.08593 2.12003 2.07723 3.06968 3.15140 3.15254 3.14116 3.13644 -0.00348 3.13790 -0.00319 -0.00525 3.13685 3.12817 -0.00182 -3.13736 0.00442 0.00420 -3.13721 -3.13871 0.00309 0.00300 -3.13839 -3.13102 -1.00493 1.02736 1.04390 -3.11319 -1.08090 -1.01147 1.11462 -3.13628 -2.01978 1.11058 0.10762 -3.04520 2.15119 -1.00163 -1.03754 -3.13085 1.05841 3.12364 1.03033 -1.06359 1.07755 -1.01576 -3.10968 0.00024 -3.14155 3.14135 -0.00044 3.14153 -0.00055 0.00042 3.14153 3.14153 0.00001 0.00012 -3.14140 -0.00008 3.14102 -3.14117 -0.00006 -3.14115 0.00024 0.00037 -3.14143 3.14112 0.00001 -0.00026 -3.14138 0.00000 0.00007 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 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0.00000 -0.00005 -0.00013 -0.00020 0.00001 0.00009 0.00013 -0.00001 -0.00013 -0.00009 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00007 0.00005 0.00001 -0.00004 -0.00002 0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00014 -0.00007 -0.00013 -0.00002 0.00026 -0.00010 -0.00028 -0.00036 -0.00054 0.00016 -0.00004 -0.00058 -0.00075 -0.00043 -0.00060 -0.00004 -0.00009 -0.00009 -0.00013 0.00000 0.00005 0.00007 -0.00019 -0.00013 -0.00012 0.00000 0.00005 0.00006 -0.00129 -0.00110 -0.00103 -0.00083 -0.00137 -0.00117 -0.00061 -0.00062 -0.00063 -0.00072 -0.00074 -0.00075 -0.00053 -0.00054 -0.00055 -0.00053 -0.00036 -0.00036 -0.00018 0.00031 0.00021 0.00014 0.00004 0.00028 0.00015 0.00011 -0.00002 -0.00003 -0.00005 0.00008 0.00005 -0.00003 0.00002 0.00009 0.00014 -0.00001 0.00002 -0.00006 -0.00003 2.43183 2.48260 2.44573 2.44193 2.61980 2.60573 1.96943 2.52057 2.76790 2.78638 2.93760 2.86163 2.08792 2.09495 2.91531 2.09214 2.09182 2.72983 2.70958 2.66799 2.63054 2.06230 2.71608 2.64389 2.06533 2.68959 2.08995 2.08760 2.09043 2.06559 2.33758 2.03382 2.08977 2.15678 2.03663 2.03780 2.13390 2.08267 2.06661 2.16754 2.05214 2.06351 1.97115 1.91983 1.89536 1.88588 1.90817 1.88145 1.94996 1.90960 1.90267 1.91657 1.91922 1.86375 2.12689 2.10390 2.05239 2.13461 2.03521 2.11337 2.11701 2.04769 2.11848 2.04948 2.14383 2.08982 2.07857 2.09378 2.11084 2.07947 2.08460 2.11912 1.94071 1.93679 1.94087 1.88085 1.88074 1.88125 2.08592 2.12002 2.07725 3.06968 3.15125 3.15247 3.14104 3.13642 -0.00323 3.13780 -0.00347 -0.00561 3.13631 3.12833 -0.00186 -3.13794 0.00367 0.00377 -3.13781 -3.13875 0.00300 0.00291 -3.13852 -3.13102 -1.00487 1.02743 1.04372 -3.11332 -1.08102 -1.01147 1.11467 -3.13621 -2.02108 1.10948 0.10659 -3.04604 2.14982 -1.00281 -1.03815 -3.13148 1.05778 3.12292 1.02959 -1.06434 1.07702 -1.01631 -3.11024 -0.00030 3.14128 3.14098 -0.00062 -3.14134 -0.00034 0.00056 3.14156 -3.14138 0.00016 0.00023 -3.14142 -0.00011 3.14097 -3.14109 -0.00001 -3.14118 0.00025 0.00047 -3.14129 3.14111 0.00002 -0.00032 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.003988 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.033138e-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 2 3 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 19 20 7 7 8 8 6 11 31 14 12 16 10 14 21 22 17 23 24 12 13 15 18 25 19 16 26 18 27 28 29 30 20 32 1.2869 1.3136 1.2942 1.2922 1.3863 1.3789 1.0422 1.3338 1.4647 1.4745 1.5546 1.5143 1.1049 1.1086 1.5427 1.1071 1.1069 1.4446 1.4338 1.4118 1.392 1.0913 1.4373 1.3991 1.0929 1.4233 1.106 1.1047 1.1062 1.0931 1.237 1.0763 -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 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 6 6 11 5 1 1 2 3 3 4 10 10 10 14 14 21 9 9 9 17 17 23 5 5 12 7 7 11 11 11 18 6 6 9 12 12 16 8 8 15 10 10 10 27 27 28 13 13 16 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 31 31 14 2 12 12 4 16 16 14 21 22 21 22 22 17 23 24 23 24 24 12 13 13 11 15 15 18 25 25 9 19 19 16 26 26 15 18 18 27 28 29 28 29 29 16 30 30 119.7339 123.5741 116.692 116.7563 122.2686 119.3258 118.4056 124.1926 117.5779 118.2294 112.9241 109.9923 108.5961 108.0556 109.3374 107.811 111.724 109.4065 109.0078 109.8123 109.9704 106.7901 121.862 120.5435 117.5945 122.3045 116.6108 121.0847 121.2957 117.324 121.3803 117.4266 122.8336 119.7365 119.0968 119.9617 120.9415 119.1467 119.4399 121.4134 111.1957 110.9679 111.2034 107.7646 107.7595 107.7883 119.5149 121.4688 119.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 14 19 14 19 20 19 20 32 20 1 1 1 -1 -1 -2 175.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5616 180.6271 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 11 31 6 6 31 31 5 5 1 1 2 2 3 3 4 4 14 14 14 21 21 21 22 22 22 10 10 21 21 22 22 9 9 9 23 23 23 24 24 24 5 5 13 13 5 5 12 12 7 7 11 11 11 11 25 25 12 12 26 26 8 8 15 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 11 11 11 11 14 14 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 14 14 12 13 12 13 9 19 11 15 11 15 15 18 15 18 17 23 24 17 23 24 17 23 24 6 19 6 19 6 19 27 28 29 27 28 29 27 28 29 7 15 7 15 18 25 18 25 16 26 16 26 16 30 16 30 8 18 8 18 13 30 13 179.7048 -0.1995 179.7887 -0.1827 -0.3005 179.7281 179.2311 -0.1041 -179.7576 0.253 0.2406 -179.7488 -179.8347 0.177 0.172 -179.8163 -179.3942 -57.5782 58.8634 59.8113 -178.3727 -61.9311 -57.9529 63.8631 -179.6954 -115.7251 63.6317 6.166 -174.4773 123.2539 -57.3894 -59.4468 -179.3846 60.6425 178.9713 59.0334 -60.9394 61.7389 -58.1989 -178.1718 0.0137 180.0026 179.9858 -0.0252 -180.0035 -0.0313 0.024 179.9961 -180.0036 0.0007 0.0069 -179.9888 -0.0045 179.9674 -179.9755 -0.0036 -179.9744 0.0137 0.0213 -179.9906 179.973 0.0003 -0.0151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:17,20,10,19,9,18,13,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(17,18)(19,20)/CRV:2.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NN2NNCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5;s7s11;s11;s6s9;s12;s8s15;s10;s13s16;s14;s19;s9;s9;s10;s10;s13;s15;s17;s17;s17;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157511 0.000000 6.155702 7.028996 0.000000 4.770470 6.205527 2.164444 0.000000 4.140614 2.584299 6.320180 6.340362 0.000000 5.520127 3.888243 6.890716 7.280637 1.380657 0.000000 1.216087 1.234876 5.987634 5.005707 2.927969 4.308423 0.000000 4.983029 6.024607 1.220494 1.220016 5.673361 6.451812 4.917797 0.000000 7.784331 5.917237 8.969167 9.599494 3.697933 2.403170 6.569899 8.689076 0.000000 8.548811 6.652745 9.797558 10.438241 4.598586 3.410887 7.356037 9.533765 1.536598 0.000000 3.623971 2.826737 4.964952 4.987062 1.380187 2.372452 2.545037 4.293193 4.770451 5.670237 0.000000 2.300091 2.307666 4.730190 4.146730 2.439514 3.693029 1.454272 3.775885 6.089236 6.941688 1.435944 0.000000 4.763883 4.254458 4.098819 4.720929 2.459538 2.793362 3.827184 3.751575 4.940140 5.843837 1.435599 2.464472 0.000000 6.318898 4.409339 8.200970 8.543880 2.334526 1.310316 5.110492 7.748011 1.512114 2.511780 3.575947 4.773378 4.103129 0.000000 2.683857 3.559601 3.557286 2.734461 3.722616 4.835710 2.443576 2.476144 7.230966 8.084526 2.463348 1.413060 2.815124 6.019227 0.000000 4.070333 4.731246 2.301793 2.302621 4.205225 5.020739 3.728130 1.468229 7.307626 8.170169 2.825102 2.428811 2.420501 6.306238 1.386540 0.000000 10.016608 8.142854 10.769080 11.614955 5.985662 4.702096 8.814767 10.636019 2.526371 1.524957 6.975143 8.309904 6.948979 3.865450 9.384330 9.331065 0.000000 4.942808 5.013948 2.730949 3.585801 3.706531 4.162130 4.278772 2.496354 6.266990 7.136881 2.443697 2.826061 1.368828 5.471956 2.443335 1.426680 8.179894 0.000000 6.203050 4.092937 9.128414 9.178601 2.854193 2.442910 5.067227 8.525758 2.505637 3.119998 4.233310 5.138580 5.102552 1.425738 6.508922 7.058049 4.503495 6.444598 0.000000 6.369480 4.212667 10.012579 9.855052 3.695428 3.572513 5.347582 9.312834 3.577396 3.970428 5.051504 5.722988 6.088452 2.631853 7.132116 7.849972 5.281928 7.390083 1.206148 0.000000 8.016393 6.333205 8.406055 9.259402 3.881248 2.503786 6.806290 8.262414 1.112568 2.181781 4.694622 6.100054 4.541159 2.170654 7.088529 6.958627 2.762714 5.781102 3.435346 4.576423 0.000000 8.337770 6.403885 9.733018 10.330814 4.362660 3.165982 7.137984 9.439885 1.110884 2.188429 5.488450 6.756232 5.719730 2.148715 7.931464 8.054760 2.769854 7.041116 2.729781 3.601971 1.772516 0.000000 8.545043 6.540846 10.455724 10.905179 4.834403 3.841540 7.386189 10.083657 2.180885 1.108699 6.038940 7.186861 6.443696 2.741225 8.424979 8.677602 2.169425 7.769351 2.802532 3.357439 3.101978 2.555131 0.000000 8.226300 6.466535 9.226655 9.889709 4.398405 3.310092 7.060521 8.984322 2.176818 1.108990 5.321045 6.567496 5.417715 2.752631 7.630280 7.664319 2.169672 6.641945 3.489713 4.384186 2.538981 3.103271 1.770852 0.000000 5.740696 4.940751 4.774448 5.692791 2.689299 2.441156 4.717099 4.639120 4.212420 5.116634 2.180833 3.452189 1.096457 3.671121 3.911524 3.422252 6.081398 2.144345 4.882293 5.985552 3.648357 5.013995 5.848473 4.723054 0.000000 2.341828 3.862760 3.913615 2.442015 4.614658 5.820209 2.632736 2.704620 8.223356 9.055908 3.463513 2.179037 3.921161 6.945153 1.106051 2.167312 10.396184 3.449723 7.292673 7.791273 8.139722 8.897235 9.325036 8.599054 5.017572 0.000000 10.235856 8.485700 10.347210 11.377743 6.140820 4.796278 9.030518 10.333046 2.799175 2.185020 6.965702 8.358766 6.715370 4.204449 9.316895 9.103276 1.096646 7.857549 5.108684 6.026912 2.578389 3.132051 3.095784 2.540066 5.750345 10.371340 0.000000 10.642843 8.772146 11.448934 12.284269 6.724508 5.509932 9.463053 11.319046 3.486782 2.174578 7.707380 9.000995 7.699892 4.678879 10.070713 10.030918 1.097181 8.903118 5.179823 5.839621 3.772847 3.782991 2.505914 2.506013 6.859794 11.061788 1.765023 0.000000 10.493748 8.542838 11.454950 12.269414 6.460046 5.176924 9.287351 11.300505 2.802327 2.185457 7.527689 8.853195 7.566152 4.197254 9.977340 9.970145 1.096342 8.829623 4.667562 5.328616 3.133155 2.590662 2.541197 3.096271 6.704010 10.980072 1.767836 1.765522 0.000000 6.006359 6.101622 2.401077 3.896444 4.613143 4.834505 5.375989 2.685358 6.704440 7.542331 3.450515 3.924161 2.157211 6.118736 3.423314 2.177102 8.430238 1.098695 7.221066 8.237473 6.061924 7.482124 8.285781 7.023107 2.499388 4.336326 7.972125 9.144420 9.102300 0.000000 3.748523 1.821632 7.038737 6.772581 1.052424 2.129000 2.563060 6.262617 4.103349 4.908751 2.113165 2.646300 3.410315 2.602818 4.051340 4.812260 6.370971 4.553947 2.549755 3.082581 4.523104 4.641824 4.908862 4.791163 3.737351 4.761700 6.685906 7.058919 6.771006 5.531031 0.000000 6.680943 4.570382 10.820045 10.509354 4.549850 4.574573 5.777997 10.053219 4.555150 4.827358 5.860638 6.363444 6.989777 3.669567 7.774914 8.605224 6.067761 8.255380 2.243855 1.037714 5.581241 4.480344 4.070107 5.256063 6.960483 8.332603 6.890961 6.536669 6.037447 9.146554 3.793053 0.000000 0.5794403 0.1548279 0.1240577 -14.22584 -14.09359 -14.06637 -10.01083 -9.99179 -9.98802 -9.97837 -9.95811 -9.95295 -9.94571 -9.94481 -9.94132 -9.92131 -9.91018 -9.89251 -1.18946 -1.17671 -1.01819 -1.00628 -0.97725 -0.86091 -0.82223 -0.78169 -0.75065 -0.73226 -0.72491 -0.67445 -0.67206 -0.63848 -0.61022 -0.58344 -0.56061 -0.55415 -0.53611 -0.52092 -0.51998 -0.50738 -0.50233 -0.49936 -0.49110 -0.47862 -0.45361 -0.43433 -0.43039 -0.42756 -0.42255 -0.41951 -0.40446 -0.39015 -0.36495 -0.35875 -0.35175 -0.33535 -0.32357 -0.31069 -0.29952 -0.29358 -0.28981 -0.28545 -0.28437 -0.27945 -0.27481 -0.27033 -0.26399 -0.25072 -0.24584 -0.22025 -0.13954 -0.12822 -0.09638 -0.05991 -0.03871 -0.02894 0.04246 0.04778 0.06474 0.07771 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-0.24072 0.36509 -0.36263 0.39224 0.30608 -0.15951 -0.29108 0.39929 0.73135 0.24155 0.58316 -0.13480 -0.98695 -0.97674 -3.00608 1.29189 -0.39408 -0.47958 0.19077 0.04506 0.00544 -0.16360 0.05129 0.04237 -0.01074 -0.10566 0.03257 0.06999 -0.00071 0.14238 0.02175 0.05961 0.04560 0.00949 -0.05774 -0.08965 -0.00227 0.00245 0.00039 -0.01803 0.00379 -0.00025 0.00566 -0.00363 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13260 0.85892 0.98297 0.90947 1.07364 1.21925 1.05803 0.24492 0.33838 0.34573 1.13255 0.85899 0.97327 0.92109 0.97099 1.30267 1.09036 0.18471 0.41391 0.38873 1.13259 0.85894 0.98171 0.90469 1.37277 0.93405 1.04489 0.42951 0.17847 0.34862 1.13260 0.85893 0.98202 0.90607 1.12990 1.16818 1.05264 0.28622 0.31548 0.35086 1.15916 0.83100 0.82992 0.76408 0.93537 1.00982 1.14409 0.11768 0.21939 0.42668 1.15986 0.83009 0.89999 0.76331 0.90377 1.09548 0.88533 -0.04311 0.23030 0.27424 1.15947 0.83054 0.89835 0.55781 0.96688 1.02697 0.99760 0.04019 0.18938 0.28774 1.15948 0.83053 0.90030 0.55419 1.02427 0.97767 0.98829 0.17204 0.07954 0.28385 1.17427 0.81415 0.72707 0.66608 0.89228 0.89134 0.89238 0.11834 0.14761 0.12764 1.17428 0.81429 0.72644 0.60342 0.88722 0.90458 0.86982 0.10902 0.15147 0.12472 1.17439 0.81397 0.77208 0.31563 0.85056 0.93620 0.78762 -0.03506 -0.08897 0.16114 1.17423 0.81396 0.75414 0.36610 0.93875 0.78595 0.89366 -0.13544 -0.02842 0.23053 1.17430 0.81408 0.75077 0.54651 0.96068 0.89431 0.78994 0.05704 0.06599 0.22459 1.17432 0.81405 0.76816 0.34674 0.89707 0.89634 0.80547 -0.02502 0.09864 0.20335 1.17435 0.81397 0.75305 0.61788 0.94790 0.94006 0.73669 0.17570 0.17148 0.18762 1.17430 0.81398 0.76319 0.35708 0.80639 0.92952 0.87065 -0.07313 -0.26541 0.20739 1.17422 0.81436 0.72656 0.67511 0.89705 0.89985 0.92487 0.17304 0.17878 0.22698 1.17439 0.81398 0.75707 0.57216 0.92302 0.95604 0.73588 0.08127 0.14820 0.20465 1.17447 0.81378 0.76455 0.22018 0.83037 0.94605 0.82093 0.15666 -0.03660 0.17350 1.17455 0.81393 0.75584 0.54191 0.80872 0.98099 0.77608 0.21645 0.15174 0.20855 0.50699 0.26358 0.50820 0.27716 0.51315 0.26800 0.51268 0.26827 0.50492 0.19985 0.49243 0.17983 0.51408 0.26947 0.51377 0.25853 0.51421 0.26952 0.50366 0.20650 0.45634 0.16041 0.51259 0.18642 7.9262 -0.8236 -0.1448 7.9702 -130.9590 -121.8833 -114.9801 -1.2285 0.1808 -1.9261 -8.3515 0.7242 7.6274 -1.2285 0.1808 -1.9261 228.8630 9.9721 -3.3639 64.0259 65.1383 12.1092 -16.1580 6.9330 -5.6240 15.1667 -9073.2204 -2170.2068 -252.8439 -199.1976 -239.4770 132.9640 -131.6089 -202.2540 -115.8915 -1770.0844 -1393.6930 -394.3063 -67.5180 -47.3387 0.1643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:17,20,10,19,9,18,13,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(17,18)(19,20)/CRV:2.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NN2NNCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5;s7s11;s11;s6s9;s12;s8s15;s10;s13s16;s14;s19;s9;s9;s10;s10;s13;s15;s17;s17;s17;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277447 0.000000 6.272589 7.174861 0.000000 4.794239 6.313487 2.285692 0.000000 4.240333 2.611170 6.387558 6.411082 0.000000 5.625933 3.907997 6.961245 7.370477 1.386329 0.000000 1.286870 1.313645 6.065520 5.032228 2.955964 4.342190 0.000000 5.021867 6.105066 1.294204 1.292194 5.691305 6.483081 4.924324 0.000000 7.857963 5.857460 9.144121 9.763238 3.703743 2.435744 6.576756 8.809069 0.000000 8.655933 6.609032 10.093707 10.701313 4.669036 3.521259 7.403544 9.762736 1.554620 0.000000 3.702548 2.862368 5.039928 5.057443 1.378888 2.391534 2.548256 4.312475 4.827249 5.807010 0.000000 2.376489 2.387806 4.792627 4.179702 2.468004 3.729833 1.464697 3.770735 6.142405 7.063142 1.444566 0.000000 4.838063 4.290931 4.166248 4.807582 2.442688 2.795311 3.828115 3.775898 5.039925 6.050023 1.433838 2.462018 0.000000 6.368628 4.343291 8.293524 8.628494 2.316450 1.333828 5.094175 7.787294 1.514288 2.558093 3.582857 4.784411 4.128370 0.000000 2.730975 3.640707 3.633554 2.768340 3.752776 4.878435 2.447667 2.478077 7.313958 8.248521 2.487157 1.411813 2.838330 6.044955 0.000000 4.130024 4.807811 2.369774 2.376168 4.216896 5.044348 3.736865 1.474451 7.408097 8.372520 2.838041 2.423161 2.432192 6.334550 1.399080 0.000000 10.148931 8.118228 11.111847 11.927318 6.066067 4.808296 8.884237 10.911838 2.563620 1.542694 7.132333 8.455306 7.183438 3.920466 9.580922 9.571444 0.000000 5.015692 5.081901 2.774711 3.662289 3.717058 4.187320 4.291007 2.502538 6.396656 7.380457 2.463162 2.827521 1.392012 5.520316 2.461491 1.423289 8.461286 0.000000 6.075518 3.843510 9.103922 9.105877 2.737422 2.433897 4.887128 8.427693 2.553044 3.169364 4.115528 5.002387 5.026471 1.437302 6.382994 6.953262 4.590428 6.382257 0.000000 6.000734 3.727224 9.849484 9.591867 3.494437 3.547619 4.954249 9.052959 3.698957 4.094899 4.809989 5.413631 5.915910 2.672541 6.825309 7.592577 5.470125 7.211191 1.236998 0.000000 8.101357 6.286925 8.584422 9.439607 3.861385 2.477613 6.816351 8.392463 1.104867 2.193646 4.742126 6.150717 4.635278 2.133287 7.177021 7.063635 2.811103 5.911507 3.445865 4.653569 0.000000 8.383214 6.321662 9.858552 10.447174 4.346924 3.175330 7.119586 9.512161 1.108570 2.178289 5.508892 6.776001 5.772949 2.152611 7.974296 8.109712 2.775967 7.122287 2.824001 3.803458 1.788562 0.000000 8.610704 6.457750 10.720742 11.124792 4.895608 3.954242 7.401738 10.275333 2.187754 1.107102 6.150891 7.279840 6.620858 2.790266 8.553943 8.846172 2.182508 7.981132 2.857822 3.499922 3.102725 2.531371 0.000000 8.373505 6.458097 9.592516 10.219398 4.501771 3.445064 7.146692 9.281536 2.182464 1.106947 5.507976 6.737297 5.686096 2.793907 7.851689 7.931589 2.184422 6.952281 3.492572 4.427455 2.531433 3.089565 1.777363 0.000000 5.804196 4.947099 4.842311 5.786131 2.644522 2.411915 4.704324 4.669856 4.322358 5.344542 2.164122 3.441223 1.091325 3.691703 3.929380 3.434170 6.340162 2.170430 4.829484 5.873020 3.753135 5.073679 6.045232 5.013963 0.000000 2.371610 3.947430 3.985333 2.449512 4.638610 5.853406 2.638768 2.701965 8.284017 9.190151 3.475448 2.174619 3.931267 6.954337 1.092939 2.173560 10.563466 3.454983 7.142931 7.441132 8.208482 8.919547 9.422657 8.789289 5.022307 0.000000 10.390462 8.482128 10.705226 11.716550 6.212744 4.876724 9.114340 10.629798 2.824040 2.199273 7.126130 8.513517 6.955573 4.239897 9.529656 9.359169 1.105964 8.150626 5.178032 6.190337 2.620105 3.133770 3.109342 2.552457 6.014441 10.557728 0.000000 10.783941 8.750014 11.846929 12.639667 6.825332 5.638850 9.545059 11.642460 3.527975 2.195452 7.891881 9.170635 7.973044 4.744182 10.298538 10.313073 1.104717 9.230132 5.262585 6.019071 3.821855 3.794389 2.528724 2.525787 7.159389 11.257867 1.785805 0.000000 10.583872 8.482044 11.735459 12.520498 6.507365 5.253950 9.317378 11.515031 2.833783 2.199560 7.638922 8.952894 7.745825 4.240404 10.121013 10.152581 1.106214 9.052097 4.771579 5.560829 3.185499 2.590873 2.545234 3.110826 6.906291 11.094808 1.786956 1.786276 0.000000 6.073218 6.161546 2.427810 3.981487 4.612400 4.847340 5.382886 2.698232 6.848325 7.813907 3.461954 3.920102 2.172811 6.168834 3.437862 2.174812 8.749249 1.093067 7.173247 8.088080 6.209927 7.575200 8.524369 7.364821 2.530901 4.340342 8.306563 9.517351 9.359260 0.000000 3.802073 1.798188 7.070869 6.788577 1.042176 2.146166 2.547847 6.236158 4.091447 4.937708 2.068450 2.626292 3.365371 2.583388 4.030768 4.781312 6.412948 4.529100 2.410433 2.819593 4.489002 4.621296 4.930559 4.838900 3.678315 4.738582 6.721411 7.113263 6.789148 5.499377 0.000000 6.151358 3.961606 10.580902 10.128200 4.342362 4.571429 5.264196 9.701230 4.730814 5.006407 5.576341 5.968811 6.784904 3.748476 7.367967 8.267917 6.327846 8.024988 2.313236 1.076266 5.712935 4.750426 4.271051 5.338833 6.838058 7.860827 7.124419 6.786808 6.357994 8.953302 3.514556 0.000000 0.5851663 0.1515618 0.1221180 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8614 LenP2D= 27663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -982.317522341345 -982.508348829775 -0.190826488430 -982.662018925858 -0.153670096083 -978.520494156639 4.141524769219 -982.240783944869 -3.720289788231 -982.819795840286 -0.579011895416 -982.860273268162 -0.040477427876 -982.872598002771 -0.012324734609 -982.878992886395 -0.006394883625 -982.880770791511 -0.001777905115 -982.880905859419 -0.000135067908 -982.880918364909 -0.000012505490 -982.880934513058 -0.000016148149 -982.880932298212 0.000002214846 -982.880934879545 -0.000002581333 -982.880934893509 -0.000000013964 -982.880934978554 -0.000000085045 -982.880934997980 -0.000000019426 -982.880934998985 -0.000000001005 -982.880934999430 -0.000000000445 -982.880934999443 -0.000000000013 -982.880934999467 -0.000000000024 -982.880934999 22 9.797985479369e+02 -5.181879460123e+03 1.776122501906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11839593e+00 -3.24030498e-01 -5.69723570e-02 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.081513426 0.053925024 0.013862929 0.087813552 0.034383088 0.005587698 -0.009955608 -0.095678815 -0.020911620 -0.072162654 0.064851245 0.015954429 0.015832309 0.005540615 0.001791508 -0.017352602 -0.011807591 -0.002753743 -0.004748042 -0.067085669 -0.014771298 0.064742679 0.026841312 0.004476964 -0.001283327 -0.003071983 -0.007612925 0.001816102 0.002096263 0.006097552 0.002841825 0.009187005 0.002027655 -0.009201633 -0.023421639 -0.005001808 0.023644599 0.004457853 0.000503844 0.010231557 -0.003945550 -0.006342473 -0.009191795 0.016066680 0.003775362 0.019012166 -0.005536334 -0.001675315 0.005219009 -0.003742561 0.003473960 -0.023108373 -0.009068656 -0.001487445 -0.020362823 -0.045750432 -0.008259369 0.008377549 0.027549800 0.005562600 -0.002220472 0.005106058 0.003735908 0.001454591 0.000536448 0.003160079 -0.000055141 -0.000368420 -0.001024313 -0.000489379 0.000184036 -0.001835116 -0.000906440 0.004440999 0.000953488 0.006056376 -0.004975938 -0.001244529 -0.003341850 -0.004796114 -0.002326835 0.002836873 -0.001222695 0.004531307 0.003498490 0.002991650 -0.004655157 0.000920193 0.003290975 0.000687155 -0.008322986 -0.010128669 -0.002158666 0.009918681 0.029152013 0.005878174 0.095678815 0.024223864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.913544451856 -982.913557194048 -0.000012742192 -982.913556683583 0.000000510465 -982.913557219736 -0.000000536153 -982.913557236542 -0.000000016807 -982.913557242006 -0.000000005463 -982.913557242925 -0.000000000919 -982.913557243496 -0.000000000571 -982.913557243521 -0.000000000025 -982.913557243527 -0.000000000006 -982.913557244 10 9.785105399331e+02 -5.151900277606e+03 1.762066229126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817171 -18.816294 -18.803515 -18.803235 -14.228638 -14.215480 -14.096676 -14.075613 -10.015042 -10.002950 -9.996540 -9.989046 -9.963829 -9.959204 -9.954637 -9.953017 -9.949774 -9.927291 -9.915549 -9.899214 -1.123948 -1.112552 -0.982507 -0.966209 -0.957291 -0.861276 -0.822548 -0.778685 -0.749775 -0.731161 -0.723097 -0.676271 -0.672806 -0.641625 -0.613888 -0.585833 -0.564103 -0.557357 -0.537430 -0.523193 -0.501423 -0.495716 -0.486668 -0.483885 -0.478282 -0.473032 -0.449965 -0.434666 -0.431565 -0.428248 -0.425167 -0.421012 -0.405314 -0.388559 -0.366431 -0.364944 -0.356088 -0.336913 -0.324082 -0.311803 -0.303890 -0.293045 -0.286674 -0.285135 -0.284232 -0.278612 -0.270018 -0.269948 -0.261045 -0.252872 -0.242234 -0.223852 -0.155204 -0.143447 -0.107241 -0.069599 -0.046955 -0.039223 0.028909 0.029190 0.057374 0.061097 0.067064 0.069814 0.079442 0.082431 0.099420 0.107134 0.115930 0.122978 0.130539 0.136702 0.138663 0.142370 0.147630 0.152724 0.159583 0.167013 0.169460 0.180651 0.190097 0.194827 0.198163 0.199407 0.206279 0.222995 0.229419 0.234696 0.249536 0.251276 0.258518 0.261104 0.273443 0.278784 0.283169 0.292940 0.296849 0.298568 0.308311 0.312730 0.321132 0.330550 0.337011 0.338226 0.351772 0.356668 0.358816 0.361493 0.368318 0.372840 0.382601 0.390118 0.405089 0.411693 0.421258 0.432854 0.450408 0.455142 0.462191 0.465221 0.473528 0.495019 0.499844 0.518800 0.525012 0.542044 0.546726 0.552836 0.573235 0.592206 0.595059 0.605026 0.613782 0.615713 0.641104 0.647073 0.648814 0.663906 0.669053 0.676654 0.682492 0.717961 0.723121 0.737628 0.776891 0.797761 0.813624 0.831606 0.840454 0.849163 0.875134 0.888129 0.919895 0.931420 0.936376 0.951428 0.966485 0.975976 0.978141 1.011463 1.036162 1.048359 1.059327 1.064599 1.079333 1.094403 1.098119 1.129802 1.162040 1.220941 1.222844 1.245838 1.282566 1.302595 1.333971 1.356418 1.387523 1.414665 1.434122 1.498147 1.552108 1.594110 1.734088 1.770572 22.208058 22.307035 22.520823 22.525100 22.542264 22.579800 22.609259 22.626725 22.641745 22.666997 22.717984 22.728605 31.321008 31.349256 31.455560 31.505859 41.442582 41.445940 41.537253 41.562171 29.116758 29.116637 29.116821 29.116847 22.047012 22.046803 22.043855 22.046235 15.955503 15.954049 15.955427 15.953981 15.952868 15.954134 15.945160 15.960521 15.953943 15.956543 15.958861 15.957669 2.477840 2.490743 2.066937 2.738990 2.813889 1.737176 1.808085 1.930508 1.691022 1.729214 1.695398 2.044159 1.693733 1.844202 1.553646 1.603901 2.052726 1.405177 1.624589 1.867110 2.314273 1.393621 1.642205 1.792247 2.130431 1.708426 2.429005 1.304646 1.328748 2.026270 1.215153 1.231286 1.608039 1.099219 1.263823 1.375720 1.135760 1.316370 1.217730 1.161938 1.116237 1.908747 2.035750 1.500199 1.559056 1.622696 2.309590 2.372262 2.385398 2.495662 2.585447 1.690646 2.446485 2.355222 1.800210 1.787537 2.013166 1.450261 2.891879 1.701270 2.076049 2.582372 2.132650 2.040867 1.093930 1.777698 1.636403 1.306395 1.670505 1.304904 1.718253 2.284941 1.673714 1.572983 2.009845 1.769869 1.400211 1.113044 1.481584 1.931473 2.329716 1.646566 1.666109 1.473949 1.506969 2.290549 1.410132 1.467229 1.406075 2.499907 1.210311 1.352617 1.341366 1.463332 1.848844 1.398295 1.436789 1.648202 1.830555 1.590698 1.788921 2.030473 1.544053 1.812039 1.622638 1.874202 2.117603 2.203565 2.022055 2.326146 1.648616 2.197235 2.244230 2.297951 2.452016 2.044054 1.712843 2.203084 1.857557 2.320060 2.145633 2.005856 2.263865 1.888802 2.457445 2.615572 2.149939 2.326335 3.192502 2.640686 2.109671 2.195673 2.018841 2.044043 2.079452 2.214046 2.402857 2.437524 2.471355 2.352154 2.602331 2.317187 2.318371 2.292759 2.541794 2.454730 2.257266 3.544301 2.612132 2.950081 2.722852 2.481557 2.636583 2.854732 2.832455 2.925539 2.850015 3.098546 2.734767 2.764502 2.537936 2.826983 2.957861 2.666466 2.981603 2.705132 2.762071 2.780794 2.738949 2.614953 2.744411 2.856777 3.291654 2.917510 3.806518 3.521337 3.291616 3.302219 3.797423 4.025646 4.774241 4.855817 5.346978 5.363789 57.413878 57.385788 57.412512 57.405619 57.404263 57.398537 57.397275 57.389729 57.370920 57.400361 57.421142 57.401303 80.066230 80.067167 80.091530 80.044603 105.850935 105.851218 105.838581 105.837338 9.785105399331D+02 PT3834S 2018-04-19T22:01:19.000+02:00 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 32 O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.163912 -0.237270 -0.186237 -0.182891 -0.437190 0.000759 0.045082 0.029849 -0.451180 -0.365262 0.312443 0.206557 -0.278207 0.020865 -0.518716 0.416030 -0.690828 -0.366642 0.136113 -0.428767 0.229430 0.214634 0.218844 0.219049 0.295223 0.327735 0.216444 0.227695 0.216264 0.289843 0.383252 0.300992 0.00000 -14.21548 -14.09668 -14.07561 -10.01504 -10.00295 -9.99654 -9.98905 -9.96383 -9.95920 -9.95464 -9.95302 -9.94977 -9.92729 -9.91555 -9.89921 -1.12395 -1.11255 -0.98251 -0.96621 -0.95729 -0.86128 -0.82255 -0.77869 -0.74977 -0.73116 -0.72310 -0.67627 -0.67281 -0.64162 -0.61389 -0.58583 -0.56410 -0.55736 -0.53743 -0.52319 -0.50142 -0.49572 -0.48667 -0.48389 -0.47828 -0.47303 -0.44996 -0.43467 -0.43156 -0.42825 -0.42517 -0.42101 -0.40531 -0.38856 -0.36643 -0.36494 -0.35609 -0.33691 -0.32408 -0.31180 -0.30389 -0.29305 -0.28667 -0.28513 -0.28423 -0.27861 -0.27002 -0.26995 -0.26104 -0.25287 -0.24223 -0.22385 -0.15520 -0.14345 -0.10724 -0.06960 -0.04695 -0.03922 0.02891 0.02919 0.05737 0.06110 0.06706 0.06981 0.07944 0.08243 0.09942 0.10713 0.11593 0.12298 0.13054 0.13670 0.13866 0.14237 0.14763 0.15272 0.15958 0.16701 0.16946 0.18065 0.19010 0.19483 0.19816 0.19941 0.20628 0.22300 0.22942 0.23470 0.24954 0.25128 0.25852 0.26110 0.27344 0.27878 0.28317 0.29294 0.29685 0.29857 0.30831 0.31273 0.32113 0.33055 0.33701 0.33823 0.35177 0.35667 0.35882 0.36149 0.36832 0.37284 0.38260 0.39012 0.40509 0.41169 0.42126 0.43285 0.45041 0.45514 0.46219 0.46522 0.47353 0.49502 0.49984 0.51880 0.52501 0.54204 0.54673 0.55284 0.57323 0.59221 0.59506 0.60503 0.61378 0.61571 0.64110 0.64707 0.64881 0.66391 0.66905 0.67665 0.68249 0.71796 0.72312 0.73763 0.77689 0.79776 0.81362 0.83161 0.84045 0.84916 0.87513 0.88813 0.91990 0.93142 0.93638 0.95143 0.96649 0.97598 0.97814 1.01146 1.03616 1.04836 1.05933 1.06460 1.07933 1.09440 1.09812 1.12980 1.16204 1.22094 1.22284 1.24584 1.28257 1.30259 1.33397 1.35642 1.38752 1.41466 1.43412 1.49815 1.55211 1.59411 1.73409 1.77057 22.20806 22.30703 22.52082 22.52510 22.54226 22.57980 22.60926 22.62672 22.64174 22.66700 22.71798 22.72861 31.32101 31.34926 31.45556 31.50586 41.44258 41.44594 41.53725 41.56217 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13277 0.85881 0.99267 0.93323 1.05778 1.17510 1.05247 0.27482 0.34585 0.36334 1.13272 0.85888 0.98230 0.94573 0.90847 1.29737 1.09154 0.19098 0.43957 0.40994 1.13276 0.85882 0.99141 0.92910 1.36108 0.88819 1.03569 0.44748 0.19950 0.36565 1.13277 0.85882 0.99183 0.92978 1.11866 1.11972 1.04637 0.31647 0.32181 0.36810 1.15917 0.83099 0.83174 0.76146 0.93999 1.01672 1.13246 0.12063 0.21558 0.42170 1.15995 0.83001 0.90537 0.79203 0.89484 1.07289 0.88592 -0.02597 0.23158 0.27839 1.15965 0.83049 0.89105 0.65169 0.93900 0.99611 0.97625 0.04983 0.17620 0.30502 1.15965 0.83048 0.89345 0.64536 0.99653 0.94968 0.96579 0.16412 0.07682 0.30164 1.17427 0.81417 0.72690 0.66865 0.88661 0.89576 0.89310 0.10750 0.15222 0.13279 1.17431 0.81430 0.72620 0.61209 0.87615 0.90607 0.86746 0.09855 0.15565 0.13147 1.17438 0.81398 0.77143 0.31556 0.84967 0.93559 0.78924 -0.04113 -0.07094 0.16287 1.17428 0.81397 0.75594 0.36770 0.93732 0.77689 0.88585 -0.14284 -0.05777 0.22371 1.17432 0.81409 0.75124 0.55881 0.95308 0.89664 0.78478 0.06207 0.07017 0.22677 1.17438 0.81405 0.76959 0.36707 0.89247 0.88559 0.79465 -0.04627 0.07982 0.20555 1.17436 0.81397 0.75582 0.61447 0.94555 0.93939 0.73682 0.16521 0.16649 0.18518 1.17434 0.81401 0.76400 0.36297 0.79528 0.93043 0.86582 -0.09700 -0.26020 0.20338 1.17425 0.81438 0.72524 0.68575 0.88854 0.89471 0.92008 0.17005 0.18091 0.22416 1.17441 0.81400 0.75791 0.57707 0.91738 0.95457 0.73408 0.09378 0.14286 0.20403 1.17449 0.81384 0.76482 0.26527 0.81442 0.94249 0.81468 0.19181 -0.08405 0.17914 1.17460 0.81400 0.75641 0.58012 0.78454 0.97430 0.76307 0.22061 0.12981 0.21141 0.50958 0.25942 0.50828 0.27426 0.51346 0.26881 0.51335 0.26893 0.50689 0.19382 0.49606 0.16751 0.51037 0.27570 0.51037 0.26324 0.51032 0.27694 0.50493 0.20149 0.45893 0.16302 0.49349 0.21520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.186836 -0.257521 -0.209686 -0.204334 -0.430431 -0.025023 0.024705 0.016494 -0.451971 -0.362253 0.299351 0.264933 -0.291968 0.063107 -0.497256 0.446987 -0.678078 -0.370085 0.123099 -0.408870 0.230996 0.217461 0.217735 0.217722 0.299292 0.336430 0.213924 0.226391 0.212741 0.293576 0.378058 0.291308 0.00000 3.35637026e+00 -4.59931420e-01 -6.95445381e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5310 -1.1690 -0.1768 8.6126 -133.6272 -122.1427 -115.7779 -2.2222 -0.0652 -2.0529 -9.7780 1.7066 8.0714 -2.2222 -0.0652 -2.0529 260.0394 8.0961 -2.8081 63.9547 58.4732 15.2633 -12.7616 6.6965 -5.2674 15.0285 -9408.4344 -2130.5728 -262.4439 -230.5353 -280.9853 196.4736 -138.7559 -226.1442 -129.0042 -1815.6342 -1431.2636 -395.0231 -79.7609 -50.5854 18.5471 0 -982.9135572 5.548E-9 1.545E-5 -7.2696851,1.268786,6.0008991,-1.6521787,-0.0484624,-1.5263158 C01 [X(C12H12N4O4)] 3.3563703 -0.4599314 -0.0695445 @ 0.000010059 0.000008159 -0.000000316 0.000058765 0.000032538 0.000014818 -0.000009724 -0.000010415 -0.000001788 -0.000015245 0.000008361 0.000004621 -0.000001183 -0.000002112 0.000006965 0.000009004 0.000006046 -0.000006124 -0.000063610 -0.000025968 0.000003411 0.000008573 0.000005447 -0.000002583 0.000023077 -0.000007110 0.000040833 -0.000034647 0.000010606 -0.000042957 -0.000000906 0.000012775 0.000006810 0.000019109 -0.000028335 -0.000009570 0.000002291 -0.000002475 0.000000134 -0.000008828 0.000015576 0.000005428 -0.000034029 0.000024249 0.000004614 0.000039181 -0.000004557 0.000000201 0.000011198 -0.000014894 0.000002438 -0.000023558 0.000000357 -0.000000880 0.000000052 -0.000000694 -0.000004218 0.000003519 0.000000399 0.000000724 0.000000829 -0.000004078 -0.000006741 -0.000002199 -0.000002384 -0.000008191 0.000003779 0.000000120 0.000012237 0.000006810 -0.000005793 -0.000001296 -0.000002198 0.000000407 -0.000001033 0.000003707 -0.000005357 0.000001378 -0.000001126 0.000002619 0.000000745 0.000002108 -0.000000266 -0.000007282 -0.000006634 -0.000004531 -0.000000906 0.000002772 0.000003694 -0.000000152 0.000001597 0.000001940 -0.000011240 -0.000002544 -0.000014325 -0.000000081 264.15279999999984 AuxInfo=1/0/N:17,20,10,19,9,18,13,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(17,18)(19,20)/CRV:2.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NN2NNCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5;s7s11;s11;s6s9;s12;s8s15;s10;s13s16;s14;s19;s9;s9;s10;s10;s13;s15;s17;s17;s17;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000299500 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.15279999999984 0 1 AuxInfo=1/0/N:17,20,10,19,9,18,13,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(17,18)(19,20)/CRV:2.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NN2NNCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5;s7s11;s11;s6s9;s12;s8s15;s10;s13s16;s14;s19;s9;s9;s10;s10;s13;s15;s17;s17;s17;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18081.inp" -scrdir="/scratch/" chk=000299500-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 000299500 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000048 0.059257 0.015722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.152457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.4099262091 224 528 224 72 72 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:17,20,10,19,9,18,13,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(17,18)(19,20)/CRV:2.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NN2NNCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5;s7s11;s11;s6s9;s12;s8s15;s10;s13s16;s14;s19;s9;s9;s10;s10;s13;s15;s17;s17;s17;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277448 0.000000 6.272589 7.174861 0.000000 4.794240 6.313488 2.285692 0.000000 4.240333 2.611169 6.387557 6.411083 0.000000 5.625933 3.907996 6.961244 7.370477 1.386329 0.000000 1.286870 1.313645 6.065520 5.032229 2.955964 4.342190 0.000000 5.021867 6.105067 1.294204 1.292194 5.691305 6.483082 4.924325 0.000000 7.857963 5.857460 9.144120 9.763238 3.703743 2.435744 6.576756 8.809069 0.000000 8.655933 6.609031 10.093707 10.701314 4.669037 3.521260 7.403544 9.762736 1.554621 0.000000 3.702548 2.862368 5.039928 5.057444 1.378887 2.391534 2.548256 4.312476 4.827248 5.807010 0.000000 2.376489 2.387807 4.792627 4.179703 2.468004 3.729833 1.464697 3.770736 6.142405 7.063142 1.444566 0.000000 4.838064 4.290932 4.166248 4.807582 2.442687 2.795311 3.828116 3.775899 5.039924 6.050023 1.433839 2.462019 0.000000 6.368627 4.343291 8.293523 8.628494 2.316450 1.333828 5.094175 7.787294 1.514288 2.558094 3.582856 4.784411 4.128369 0.000000 2.730975 3.640708 3.633553 2.768340 3.752777 4.878435 2.447667 2.478077 7.313958 8.248522 2.487158 1.411813 2.838331 6.044955 0.000000 4.130025 4.807811 2.369774 2.376169 4.216896 5.044347 3.736866 1.474452 7.408097 8.372521 2.838042 2.423161 2.432192 6.334550 1.399081 0.000000 10.148931 8.118228 11.111847 11.927318 6.066067 4.808297 8.884237 10.911838 2.563620 1.542693 7.132333 8.455306 7.183438 3.920467 9.580923 9.571444 0.000000 5.015692 5.081901 2.774710 3.662289 3.717058 4.187320 4.291007 2.502538 6.396655 7.380458 2.463163 2.827521 1.392012 5.520316 2.461492 1.423288 8.461286 0.000000 6.075518 3.843509 9.103922 9.105878 2.737422 2.433897 4.887128 8.427694 2.553044 3.169364 4.115528 5.002387 5.026471 1.437302 6.382994 6.953262 4.590428 6.382257 0.000000 6.000734 3.727224 9.849483 9.591868 3.494436 3.547618 4.954249 9.052959 3.698957 4.094898 4.809988 5.413631 5.915909 2.672540 6.825309 7.592577 5.470124 7.211191 1.236997 0.000000 8.101357 6.286926 8.584422 9.439608 3.861386 2.477614 6.816352 8.392464 1.104866 2.193646 4.742127 6.150717 4.635278 2.133288 7.177022 7.063635 2.811103 5.911507 3.445866 4.653568 0.000000 8.383215 6.321663 9.858552 10.447175 4.346925 3.175331 7.119586 9.512162 1.108571 2.178289 5.508892 6.776002 5.772949 2.152611 7.974297 8.109712 2.775967 7.122288 2.824002 3.803457 1.788562 0.000000 8.610705 6.457750 10.720742 11.124793 4.895608 3.954243 7.401738 10.275334 2.187755 1.107101 6.150891 7.279841 6.620858 2.790266 8.553944 8.846173 2.182508 7.981132 2.857823 3.499922 3.102725 2.531371 0.000000 8.373505 6.458097 9.592515 10.219398 4.501771 3.445064 7.146692 9.281536 2.182464 1.106948 5.507976 6.737296 5.686095 2.793907 7.851689 7.931589 2.184423 6.952280 3.492572 4.427455 2.531433 3.089566 1.777363 0.000000 5.804196 4.947099 4.842310 5.786132 2.644521 2.411914 4.704324 4.669856 4.322358 5.344542 2.164122 3.441222 1.091325 3.691702 3.929381 3.434170 6.340161 2.170431 4.829484 5.873019 3.753136 5.073680 6.045232 5.013963 0.000000 2.371611 3.947431 3.985332 2.449512 4.638609 5.853405 2.638768 2.701965 8.284016 9.190151 3.475448 2.174619 3.931267 6.954336 1.092938 2.173560 10.563465 3.454982 7.142931 7.441132 8.208482 8.919547 9.422657 8.789288 5.022307 0.000000 10.390462 8.482128 10.705226 11.716550 6.212745 4.876725 9.114340 10.629799 2.824041 2.199274 7.126130 8.513518 6.955573 4.239898 9.529656 9.359169 1.105964 8.150626 5.178032 6.190337 2.620105 3.133770 3.109342 2.552458 6.014441 10.557728 0.000000 10.783941 8.750014 11.846929 12.639667 6.825332 5.638850 9.545059 11.642461 3.527976 2.195452 7.891880 9.170635 7.973044 4.744183 10.298538 10.313073 1.104716 9.230132 5.262585 6.019070 3.821854 3.794388 2.528723 2.525788 7.159388 11.257866 1.785805 0.000000 10.583872 8.482044 11.735458 12.520498 6.507365 5.253950 9.317378 11.515031 2.833783 2.199560 7.638921 8.952894 7.745824 4.240404 10.121013 10.152580 1.106214 9.052096 4.771579 5.560828 3.185498 2.590873 2.545234 3.110827 6.906290 11.094808 1.786956 1.786276 0.000000 6.073218 6.161546 2.427810 3.981488 4.612400 4.847340 5.382887 2.698233 6.848324 7.813906 3.461955 3.920102 2.172811 6.168834 3.437863 2.174811 8.749248 1.093067 7.173247 8.088080 6.209927 7.575200 8.524369 7.364820 2.530901 4.340342 8.306563 9.517351 9.359260 0.000000 3.802073 1.798188 7.070868 6.788578 1.042176 2.146166 2.547847 6.236159 4.091447 4.937708 2.068449 2.626293 3.365371 2.583388 4.030769 4.781312 6.412948 4.529101 2.410433 2.819593 4.489002 4.621297 4.930559 4.838900 3.678315 4.738582 6.721411 7.113263 6.789148 5.499377 0.000000 6.151358 3.961606 10.580901 10.128201 4.342362 4.571429 5.264197 9.701230 4.730814 5.006407 5.576341 5.968812 6.784904 3.748476 7.367968 8.267917 6.327846 8.024988 2.313236 1.076266 5.712936 4.750426 4.271052 5.338833 6.838058 7.860828 7.124420 6.786808 6.357994 8.953302 3.514556 0.000000 C12H12N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.15279999999984 AuxInfo=1/0/N:17,20,10,19,9,18,13,15,14,16,11,12,6,5,8,7,3,4,1,2/E:(17,18)(19,20)/CRV:2.2,4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NN2NNCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s5;s7s11;s11;s6s9;s12;s8s15;s10;s13s16;s14;s19;s9;s9;s10;s10;s13;s15;s17;s17;s17;s18;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5851663 0.1515618 0.1221180 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= 10440 NPrTT= 54412 LenC2= 8614 LenP2D= 27663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -982.318963976017 -982.408165894398 -0.089201918381 -980.191342513271 2.216823381127 -982.563247572212 -2.371905058940 -982.674785781708 -0.111538209496 -982.586699617943 0.088086163765 -982.716209951309 -0.129510333366 -982.858788317983 -0.142578366675 -982.896714266842 -0.037925948859 -982.903453433599 -0.006739166756 -982.911370881849 -0.007917448250 -982.913335572637 -0.001964690789 -982.913510094639 -0.000174522002 -982.913534589680 -0.000024495040 -982.913545728690 -0.000011139010 -982.913550255497 -0.000004526807 -982.913551749491 -0.000001493994 -982.913543633271 0.000008116221 -982.913543458333 0.000000174938 -982.913543562025 -0.000000103692 -982.913543796620 -0.000000234594 -982.913543964837 -0.000000168218 -982.913543967987 -0.000000003150 -982.913543969044 -0.000000001057 -982.913543969183 -0.000000000139 -982.913543969201 -0.000000000017 -982.913543969239 -0.000000000039 -982.913543969 27 9.785106710169e+02 -5.151900457137e+03 1.762066315942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237471. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 1.81D+03 3.39D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.16D+03 1.02D+01. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 3.74D+00 1.89D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 3.19D-03 6.78D-03. 77 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 6.84D-07 8.15D-05. 24 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 8.61D-11 1.34D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.26D-14 1.91D-08. 1 vectors produced by pass 7 Test12= 1.11D-14 1.01D-09 XBig12= 3.78D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.951 28.348 225.214 -10.238 6.729 82.369 817.521 65.606 589.334 -41.888 31.571 129.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2155.200S 2018-04-19T22:10:32.000+02:00 -18.81716 -18.81629 -18.80352 -18.80324 -14.22864 -14.21548 -14.09667 -14.07561 -10.01504 -10.00295 -9.99654 -9.98905 -9.96383 -9.95921 -9.95463 -9.95301 -9.94978 -9.92728 -9.91554 -9.89921 -1.12395 -1.11255 -0.98250 -0.96621 -0.95729 -0.86128 -0.82255 -0.77869 -0.74977 -0.73116 -0.72309 -0.67627 -0.67281 -0.64163 -0.61389 -0.58583 -0.56410 -0.55735 -0.53743 -0.52319 -0.50142 -0.49571 -0.48667 -0.48389 -0.47828 -0.47303 -0.44996 -0.43466 -0.43156 -0.42825 -0.42516 -0.42101 -0.40532 -0.38856 -0.36643 -0.36495 -0.35609 -0.33691 -0.32408 -0.31180 -0.30389 -0.29304 -0.28667 -0.28513 -0.28423 -0.27861 -0.27002 -0.26995 -0.26105 -0.25287 -0.24224 -0.22385 -0.15520 -0.14345 -0.10724 -0.06960 -0.04695 -0.03922 0.02891 0.02919 0.05738 0.06110 0.06707 0.06981 0.07945 0.08243 0.09943 0.10714 0.11593 0.12300 0.13054 0.13671 0.13867 0.14238 0.14763 0.15273 0.15959 0.16702 0.16946 0.18065 0.19010 0.19483 0.19817 0.19941 0.20628 0.22300 0.22939 0.23468 0.24955 0.25128 0.25853 0.26109 0.27347 0.27879 0.28317 0.29299 0.29688 0.29857 0.30829 0.31273 0.32115 0.33056 0.33702 0.33824 0.35177 0.35666 0.35882 0.36149 0.36829 0.37284 0.38259 0.39016 0.40510 0.41171 0.42127 0.43289 0.45044 0.45514 0.46220 0.46524 0.47349 0.49503 0.49985 0.51880 0.52501 0.54205 0.54673 0.55284 0.57324 0.59222 0.59505 0.60504 0.61379 0.61572 0.64111 0.64713 0.64882 0.66390 0.66905 0.67666 0.68249 0.71795 0.72313 0.73763 0.77689 0.79777 0.81364 0.83161 0.84046 0.84918 0.87513 0.88815 0.91989 0.93142 0.93638 0.95142 0.96650 0.97600 0.97815 1.01147 1.03616 1.04836 1.05934 1.06459 1.07937 1.09440 1.09811 1.12978 1.16205 1.22094 1.22283 1.24583 1.28257 1.30259 1.33397 1.35643 1.38754 1.41467 1.43413 1.49815 1.55210 1.59411 1.73408 1.77056 22.20806 22.30704 22.52082 22.52510 22.54226 22.57980 22.60926 22.62672 22.64174 22.66699 22.71799 22.72860 31.32101 31.34926 31.45557 31.50586 41.44258 41.44594 41.53726 41.56217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.186837 -0.257541 -0.209687 -0.204339 -0.430423 -0.025022 0.024697 0.016465 -0.451834 -0.362162 0.299325 0.264920 -0.292003 0.063066 -0.497337 0.447155 -0.678135 -0.370093 0.123117 -0.408892 0.230969 0.217426 0.217715 0.217694 0.299317 0.336448 0.213921 0.226396 0.212740 0.293577 0.378049 0.291308 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 O O O O N N N N C C C C C C C C C C C C -0.186837 -0.257541 -0.209687 -0.204339 -0.052374 -0.025022 0.024697 0.016465 -0.003439 0.073247 0.299325 0.264920 0.007314 0.063066 -0.160889 0.447155 -0.025078 -0.076516 0.123117 -0.117584 0.00000 3.35626994e+00 -4.22549707e-01 -1.92600102e-01 3.74950636e+02 2.83478907e+01 2.25213869e+02 -1.02379597e+01 6.72934586e+00 8.23686899e+01 -8.5319 0.0008 0.0008 0.0010 2.3008 4.6540 29.2685 31.9390 44.5278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1656 31.9139 44.4757 58.9229 67.2069 77.9437 85.9386 105.1279 126.0286 159.2559 164.1522 176.1751 215.7425 234.3449 267.4823 292.8282 304.9535 317.6512 339.9988 370.3758 385.4361 416.1943 446.0298 458.3755 505.0071 516.9933 605.7799 616.5997 640.3255 652.3527 656.6651 669.8339 674.2346 707.1410 709.1932 726.9385 745.6326 754.2045 783.4993 846.9620 861.4161 879.3797 882.0063 891.6370 900.0145 964.4969 1010.8342 1035.7011 1047.4366 1057.2537 1091.7885 1102.1698 1108.3696 1138.1734 1169.7401 1212.1284 1219.7254 1234.5667 1255.0729 1279.4846 1289.3263 1299.7044 1338.8313 1342.6220 1360.0685 1386.1416 1396.3667 1446.2111 1453.1285 1470.5321 1475.2066 1478.3248 1485.9938 1508.1810 1512.0997 1579.2658 1622.6432 2103.6615 2978.4190 2982.5769 2992.3837 3036.0065 3065.7558 3080.3628 3081.3670 3180.0250 3189.0109 3200.3824 3213.0588 3414.8648 5.6339 4.2132 5.9813 10.7797 3.7737 8.3705 2.1776 3.8849 5.4498 6.1284 7.5593 6.1583 3.7109 1.2002 4.6892 4.2808 7.1544 7.1531 4.6018 9.8553 5.3777 7.8356 4.3803 5.3964 9.1503 3.7021 5.7316 6.1810 6.3767 7.5244 1.4314 3.6174 1.4481 7.5324 6.4694 5.2288 1.2065 11.6704 3.2661 3.4314 1.4575 1.1828 1.6417 4.0981 2.1109 1.4078 1.3191 2.9782 2.9679 2.1063 2.0060 3.9313 2.0823 1.3588 8.5301 5.0472 1.7958 1.7893 2.6534 1.4035 1.1367 1.9142 2.5170 1.9908 6.9976 5.3768 1.2116 5.4862 1.0987 2.9290 1.0582 1.0493 1.0782 6.8175 3.7978 5.6745 7.3204 6.1982 1.0364 1.0616 1.0607 1.0997 1.0997 1.1018 1.0992 1.0895 1.0919 1.0962 1.0791 1.1556 0.0028 0.0025 0.0070 0.0221 0.0100 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