Gaussian 09 GINC-KIMIK2029 CBGUSER 000250307 EM64L-G09RevD.01 10-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 196.12189999999993 0 1 AuxInfo=1/0/N:14,13,9,8,10,7,11,12,15,5,6,3,4,2,1/E:(10,11)/CRV:7.3,8.3,9.3,12.2,13.2,14.1/rA:31OO1N2N2NNCCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s8;s9;s3s7s10;s1s2s7;s1;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23460.inp" -scrdir="/scratch/" chk=000250307.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 000250307 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 12 13 12 4 11 15 15 28 29 15 30 31 8 11 12 16 9 17 18 10 19 20 11 21 22 14 23 24 25 26 27 1.3776 1.4616 1.2059 1.381 1.2989 1.3318 1.4288 1.02 1.0153 1.4198 1.0126 1.0193 1.5447 1.5245 1.5174 1.121 1.5416 1.1033 1.1049 1.5368 1.1062 1.1017 1.5066 1.1079 1.1077 1.5149 1.1051 1.1046 1.096 1.1007 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 4 3 15 15 28 15 15 30 8 8 8 11 11 12 7 7 7 9 9 17 8 8 8 10 10 19 9 9 9 11 11 21 3 3 7 1 1 2 1 1 1 14 14 23 13 13 13 25 25 26 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 11 15 28 29 29 30 31 31 11 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 7 10 10 2 7 7 14 23 24 23 24 24 25 26 27 26 27 27 5 6 6 118.2743 117.189 116.3997 113.752 114.8688 110.7392 116.8304 114.6758 111.8916 105.3218 110.6406 110.9614 110.4394 110.2755 109.1634 106.6772 112.0467 109.6618 111.3492 110.7352 106.4161 106.7398 110.2144 111.3684 110.2496 111.6731 106.637 106.5454 112.0618 112.2307 110.4732 110.0272 105.5581 118.705 130.9464 110.3386 122.1763 107.5366 130.2797 109.9535 100.9034 108.4906 113.2708 112.596 110.9157 111.4853 111.0322 111.5646 107.4559 107.8506 107.2423 116.9288 128.4837 114.5365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 12 12 12 11 4 4 3 3 28 28 29 29 30 30 31 31 11 11 11 12 12 12 16 16 16 8 8 12 12 16 16 8 8 11 11 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 9 9 21 21 22 22 1 1 1 23 23 23 24 24 24 1 1 1 1 1 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 13 13 13 4 11 11 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 2 7 14 23 24 15 7 10 5 6 4 6 4 6 4 5 4 5 9 17 18 9 17 18 9 17 18 3 10 3 10 3 10 1 2 1 2 1 2 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 3 7 3 7 3 7 25 26 27 25 26 27 25 26 27 -0.282 -179.3875 77.5107 -162.6235 -46.0231 170.5686 177.5018 -1.2202 167.84 -14.9202 5.5905 -172.0346 134.6702 -42.9548 150.839 -31.8662 17.0341 -165.6712 -19.0739 -141.17 100.8943 100.2749 -21.8212 -139.7569 -138.3966 99.5073 -18.4284 -169.0093 9.9612 71.5081 -109.5213 -49.2315 129.7391 119.0323 -59.9753 -124.7541 56.2383 -3.3529 177.6394 21.3058 -98.4231 143.4331 143.8407 24.1118 -94.0321 -97.9678 142.3033 24.1595 -15.0542 -135.9917 105.4345 104.652 -16.2856 -134.8594 -136.9894 102.0731 -16.5007 -178.0823 3.1131 -56.1335 125.0619 60.0224 -118.7821 171.7482 -68.4679 51.0988 59.7123 179.4962 -60.9372 -67.1506 52.6333 172.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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= 7503 NPrTT= 38038 LenC2= 6767 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.45D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00222 0.00401 0.00543 0.00606 0.00942 0.01028 0.01448 0.01690 0.01804 0.02019 0.02117 0.02532 0.02804 0.03004 0.03503 0.04334 0.04631 0.04674 0.05063 0.05157 0.05201 0.05422 0.05553 0.05691 0.05743 0.05792 0.06078 0.06457 0.06867 0.06940 0.07048 0.08515 0.09340 0.10565 0.11771 0.13120 0.13749 0.14595 0.15248 0.15900 0.15995 0.16034 0.16057 0.16167 0.19331 0.20920 0.21631 0.22093 0.24234 0.24924 0.25116 0.25632 0.25790 0.26224 0.27193 0.27716 0.27754 0.29592 0.30212 0.30890 0.31177 0.31783 0.32184 0.32837 0.32845 0.33080 0.33146 0.33159 0.33314 0.33367 0.33509 0.33636 0.34030 0.34200 0.38023 0.41389 0.42174 0.43835 0.44395 0.44928 0.45336 0.45971 0.50983 0.66597 0.73644 0.98327 RFO step: Lambda=-4.03520693D-09. 1 2 0.00060050 0.00000026 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64309 2.82687 2.37074 2.70351 2.47178 2.54170 2.62093 1.92364 1.92097 2.60879 1.91943 1.93720 2.93849 2.91244 2.88825 2.08262 2.93807 2.08509 2.09131 2.93138 2.08567 2.08660 2.87778 2.08715 2.09532 2.89415 2.08252 2.08647 2.09018 2.08421 2.08596 2.03135 1.99968 1.91350 2.02342 2.11483 2.07772 2.13948 1.97439 2.11344 1.79738 1.95255 1.98769 1.91798 1.92927 1.87839 1.82817 1.96483 1.89475 1.96378 1.92422 1.88703 1.82364 1.90492 1.95875 1.92056 1.96591 1.88913 1.82654 1.99147 1.95799 1.93655 1.90230 1.84927 2.11081 2.24324 1.92894 2.14856 1.92835 2.20619 1.93076 1.80934 1.89527 1.95640 1.94218 1.92479 1.91703 1.93151 1.93534 1.88839 1.88925 1.90117 2.05406 2.16380 2.06532 -0.02800 3.10032 1.53646 -2.64642 -0.59967 3.11509 3.12412 0.00644 3.05474 -0.09068 -0.00769 3.13751 2.74445 -0.39354 2.83818 -0.30726 0.04673 -3.09871 -0.54079 -2.67999 1.51469 1.51795 -0.62126 -2.70976 -2.63042 1.51356 -0.57495 -2.86195 0.25967 1.33835 -1.82321 -0.73241 2.38921 2.56121 -0.59419 -1.73672 1.39106 0.36511 -2.79030 0.63130 -1.42239 2.76667 2.77119 0.71750 -1.37663 -1.40396 2.82553 0.73141 -0.46026 -2.58020 1.59974 1.58267 -0.53727 -2.64052 -2.59094 1.57231 -0.53094 -3.03945 0.12404 -0.88372 2.27977 1.14616 -1.97353 3.05898 -1.14027 0.97158 1.04895 3.13288 -1.03845 -1.11573 0.96820 3.08006 0.00000 0.00000 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00005 -0.00003 -0.00009 -0.00005 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00005 0.00035 0.00035 0.00039 -0.00012 0.00008 0.00011 -0.00003 -0.00012 -0.00013 -0.00005 -0.00037 -0.00028 -0.00025 -0.00034 0.00017 0.00009 -0.00018 -0.00019 -0.00023 -0.00018 -0.00019 -0.00023 -0.00016 -0.00017 -0.00021 0.00029 0.00026 0.00029 0.00026 0.00029 0.00026 0.00067 0.00064 0.00064 0.00062 0.00063 0.00061 0.00005 0.00005 0.00006 0.00006 0.00007 0.00008 0.00008 0.00008 0.00009 0.00011 0.00015 0.00016 0.00008 0.00011 0.00012 0.00010 0.00014 0.00014 -0.00026 -0.00023 -0.00029 -0.00026 -0.00030 -0.00027 0.00007 0.00007 0.00010 0.00006 0.00006 0.00009 0.00003 0.00003 0.00006 2.64309 2.82687 2.37074 2.70355 2.47176 2.54173 2.62093 1.92364 1.92098 2.60879 1.91943 1.93722 2.93848 2.91245 2.88825 2.08261 2.93808 2.08509 2.09130 2.93137 2.08567 2.08660 2.87780 2.08716 2.09531 2.89412 2.08253 2.08646 2.09018 2.08422 2.08595 2.03140 1.99969 1.91351 2.02341 2.11478 2.07769 2.13939 1.97434 2.11344 1.79735 1.95255 1.98771 1.91799 1.92926 1.87838 1.82816 1.96484 1.89475 1.96379 1.92419 1.88706 1.82363 1.90489 1.95876 1.92057 1.96592 1.88913 1.82656 1.99146 1.95801 1.93651 1.90232 1.84926 2.11082 2.24324 1.92892 2.14857 1.92834 2.20619 1.93070 1.80938 1.89527 1.95641 1.94217 1.92482 1.91698 1.93155 1.93536 1.88840 1.88925 1.90117 2.05406 2.16382 2.06530 -0.02802 3.10028 1.53682 -2.64607 -0.59927 3.11497 3.12420 0.00655 3.05471 -0.09080 -0.00782 3.13746 2.74408 -0.39383 2.83792 -0.30761 0.04691 -3.09862 -0.54097 -2.68019 1.51446 1.51776 -0.62145 -2.70999 -2.63059 1.51339 -0.57516 -2.86167 0.25992 1.33864 -1.82295 -0.73212 2.38947 2.56188 -0.59355 -1.73608 1.39168 0.36574 -2.78968 0.63135 -1.42233 2.76674 2.77125 0.71756 -1.37655 -1.40389 2.82562 0.73150 -0.46015 -2.58005 1.59989 1.58275 -0.53716 -2.64040 -2.59084 1.57244 -0.53080 -3.03971 0.12381 -0.88401 2.27951 1.14586 -1.97381 3.05906 -1.14020 0.97168 1.04901 3.13294 -1.03836 -1.11570 0.96823 3.08011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002789 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029483e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 12 13 12 4 11 15 15 28 29 15 30 31 8 11 12 16 9 17 18 10 19 20 11 21 22 14 23 24 25 26 27 1.3987 1.4959 1.2545 1.4306 1.308 1.345 1.3869 1.0179 1.0165 1.3805 1.0157 1.0251 1.555 1.5412 1.5284 1.1021 1.5548 1.1034 1.1067 1.5512 1.1037 1.1042 1.5229 1.1045 1.1088 1.5315 1.102 1.1041 1.1061 1.1029 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 4 3 15 15 28 15 15 30 8 8 8 11 11 12 7 7 7 9 9 17 8 8 8 10 10 19 9 9 9 11 11 21 3 3 7 1 1 2 1 1 1 14 14 23 13 13 13 25 25 26 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 11 15 28 29 29 30 31 31 11 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 7 10 10 2 7 7 14 23 24 23 24 24 25 26 27 26 27 27 5 6 6 116.3881 114.5734 109.6356 115.9336 121.1707 119.0446 122.583 113.1241 121.0914 102.9823 111.8726 113.8863 109.892 110.5389 107.6236 104.7466 112.5762 108.5613 112.5163 110.2499 108.1189 104.4871 109.1439 112.2281 110.0401 112.6382 108.2391 104.653 114.1028 112.1844 110.9559 108.9937 105.9553 120.9403 128.5281 110.5198 123.1034 110.4861 126.4055 110.6243 103.6674 108.5911 112.0937 111.2786 110.2825 109.8378 110.6672 110.8871 108.197 108.2459 108.9292 117.6887 123.9766 118.3343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 12 12 12 11 4 4 3 3 28 28 29 29 30 30 31 31 11 11 11 12 12 12 16 16 16 8 8 12 12 16 16 8 8 11 11 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 9 9 21 21 22 22 1 1 1 23 23 23 24 24 1 1 1 1 1 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 12 12 13 13 13 4 11 11 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 2 7 14 23 24 15 7 10 5 6 4 6 4 6 4 5 4 5 9 17 18 9 17 18 9 17 18 3 10 3 10 3 10 1 2 1 2 1 2 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 3 7 3 7 3 7 25 26 27 25 26 27 25 26 -1.6041 177.6355 88.0329 -151.6285 -34.3583 178.4817 178.9989 0.3689 175.0239 -5.1953 -0.4404 179.7661 157.2453 -22.5482 162.6155 -17.605 2.6775 -177.543 -30.985 -153.5524 86.7852 86.972 -35.5954 -155.2579 -150.7121 86.7205 -32.9419 -163.9779 14.8778 76.6819 -104.4624 -41.9639 136.8918 146.7466 -34.0448 -99.5067 79.7018 20.9191 -159.8723 36.171 -81.4968 158.5187 158.7773 41.1095 -78.875 -80.4413 161.891 41.9064 -26.3709 -147.8346 91.6581 90.6804 -30.7833 -151.2906 -148.4499 90.0865 -30.4208 -174.1475 7.1071 -50.6336 130.621 65.6701 -113.0752 175.2669 -65.3329 55.6677 60.1004 179.5007 -59.4988 -63.9266 55.4737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.12189999999993 AuxInfo=1/0/N:14,13,9,8,10,7,11,12,15,5,6,3,4,2,1/E:(10,11)/CRV:7.3,8.3,9.3,12.2,13.2,14.1/rA:31OO1N2N2NNCCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s8;s9;s3s7s10;s1s2s7;s1;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263033 0.000000 3.719693 3.659565 0.000000 5.061229 4.722280 1.380994 0.000000 7.092369 6.827871 3.599535 2.353417 0.000000 5.403157 5.549735 2.848409 2.478421 2.396248 0.000000 2.336666 2.474410 2.431740 3.696728 6.011230 5.074221 0.000000 3.434178 3.111176 3.658610 4.704076 7.048274 6.452633 1.544683 0.000000 4.565038 3.558244 3.719707 4.377166 6.625360 6.484406 2.475748 1.541597 0.000000 4.650372 3.714930 2.553806 2.918772 5.105570 5.182315 2.488086 2.470400 1.536765 0.000000 3.461378 3.071137 1.298891 2.287683 4.640173 4.119509 1.524501 2.440215 2.439302 1.506607 0.000000 1.377607 1.205898 3.076542 4.342392 6.535255 5.191525 1.517394 2.518134 3.362386 3.464978 2.498449 0.000000 1.461639 2.725222 4.864803 6.117833 7.973758 6.047173 3.723157 4.701766 5.753001 5.874670 4.731582 2.437584 0.000000 2.437769 3.144150 6.001875 7.278100 9.272958 7.469453 4.389556 4.929461 6.028555 6.500391 5.597394 3.110569 1.514939 0.000000 5.670990 5.519803 2.305695 1.331763 1.428799 1.419764 4.734920 5.906848 5.680230 4.238767 3.473417 5.167898 6.552235 7.858497 0.000000 2.315552 3.319101 2.697131 4.007845 6.186785 5.113671 1.120982 2.209421 3.360284 3.307220 2.182915 2.162364 3.774444 4.545088 4.902026 0.000000 3.386509 2.950592 4.511620 5.617896 7.971113 7.201034 2.209699 1.103309 2.198229 3.369877 3.335814 2.566046 4.431327 4.327223 6.775663 2.839728 0.000000 4.010523 4.131964 4.151317 5.162296 7.441027 6.948221 2.180645 1.104854 2.191640 3.049179 3.033407 3.370949 5.347461 5.558656 6.358931 2.341434 1.768332 0.000000 4.776470 3.292801 4.294723 4.910465 7.108312 6.900723 3.052922 2.186013 1.106190 2.182211 3.072032 3.473283 5.757854 5.873763 6.161177 4.076718 2.365190 3.033459 0.000000 5.519950 4.630008 4.541323 5.056343 7.196861 7.311208 3.372708 2.197244 1.101690 2.196789 3.305443 4.393424 6.745262 6.937689 6.386466 4.079822 2.784654 2.373643 1.770652 0.000000 5.163035 3.822329 2.905469 2.933152 4.893981 5.133751 3.271204 3.340530 2.206352 1.107870 2.159828 3.888809 6.222041 6.855946 4.152264 4.191734 4.064476 4.063738 2.354011 2.847907 0.000000 5.481837 4.784295 2.918479 2.957169 4.902684 5.391300 3.224170 3.129836 2.208339 1.107714 2.154060 4.412004 6.785256 7.464784 4.263129 3.791945 4.134010 3.370303 3.016506 2.380949 1.764289 0.000000 1.992134 3.737930 5.243226 6.492436 8.196122 6.117080 4.304364 5.394212 6.544722 6.571682 5.293463 3.249568 1.105065 2.199775 6.781380 4.080685 5.213120 5.890274 6.674320 7.504511 6.992093 7.391094 0.000000 2.093006 2.535349 4.743957 5.855351 7.564288 5.602166 4.034527 5.101588 5.908939 5.857173 4.744216 2.622644 1.104616 2.191160 6.179152 4.278567 4.901805 5.887802 5.800323 6.968012 6.014182 6.814076 1.820135 0.000000 3.396174 4.026955 6.924321 8.164942 10.054161 8.131390 5.455658 6.017883 7.079332 7.527770 6.607123 4.124729 2.170840 1.096008 8.645356 5.587365 5.384001 6.648638 6.859249 7.996209 7.818012 8.510409 2.561781 2.598404 0.000000 2.776517 2.629258 5.960423 7.174056 9.241491 7.620052 4.259890 4.576052 5.493058 6.083858 5.396302 2.937514 2.168726 1.100666 7.863014 4.669103 3.859930 5.334408 5.167169 6.395531 6.341449 7.108084 3.110953 2.504616 1.770999 0.000000 2.647612 3.716770 6.301565 7.641107 9.721263 7.985726 4.418417 4.774921 6.048000 6.669476 5.797770 3.421089 2.172682 1.097134 8.301823 4.405736 4.110123 5.214356 6.006152 6.847287 7.175095 7.559023 2.571050 3.103364 1.772608 1.769479 0.000000 7.481236 7.031599 3.823883 2.458043 1.019956 3.290732 6.115492 6.961223 6.348971 4.813544 4.649132 6.775518 8.454113 9.666966 2.062940 6.377294 7.921602 7.322878 6.837434 6.800213 4.544142 4.460406 8.765937 8.075488 10.503679 9.544448 10.079073 0.000000 7.635213 7.272690 4.331257 3.137267 1.015302 2.599030 6.743109 7.823452 7.370965 5.859013 5.393553 7.097222 8.377222 9.699631 2.071818 6.968145 8.691283 8.295218 7.749967 7.991966 5.511515 5.746670 8.594767 7.854552 10.409263 9.661312 10.235570 1.674683 0.000000 6.175847 6.502794 3.739722 3.296767 2.571512 1.012645 5.950603 7.347260 7.420082 6.098548 5.033423 6.095340 6.764479 8.230800 2.083029 5.869282 8.115300 7.769832 7.881442 8.209164 6.077781 6.211864 6.703478 6.339170 8.843511 8.463068 8.728632 3.572603 2.607696 0.000000 4.499566 4.913882 2.531202 2.692346 3.290439 1.019274 4.450320 5.919790 6.168756 5.025025 3.759024 4.455218 5.117105 6.568266 2.064692 4.399057 6.595475 6.413617 6.592368 7.053758 5.115091 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85929 0.95116 0.87954 1.15838 1.07765 1.20258 0.35990 0.25244 0.38013 1.13243 0.85923 0.97300 0.82328 1.13270 1.19870 1.08748 0.38717 0.41319 0.20124 1.15975 0.83024 0.88777 0.75487 0.88072 1.09786 0.93697 -0.03195 0.26468 0.28321 1.15974 0.83034 0.88538 0.74543 0.88392 1.06939 0.96682 0.03174 0.23804 0.31912 1.15926 0.83114 0.83715 0.75981 0.96094 0.99575 1.14424 0.22606 0.20250 0.48337 1.15921 0.83122 0.83400 0.74456 0.99690 0.95969 1.15815 0.19453 0.21097 0.50665 1.17425 0.81396 0.72385 0.65046 0.86450 0.87667 0.91696 0.04577 0.03442 0.18949 1.17429 0.81421 0.72439 0.63692 0.91242 0.84462 0.90678 0.19105 0.09644 0.17839 1.17428 0.81425 0.72442 0.61620 0.85331 0.90770 0.90525 0.08781 0.18638 0.17707 1.17423 0.81422 0.72681 0.61918 0.90259 0.86616 0.92230 0.11626 0.13316 0.22633 1.17446 0.81400 0.77049 0.37664 0.87296 0.86925 0.79327 0.00064 0.11920 0.16606 1.17459 0.81382 0.80958 0.22377 0.78875 0.81768 0.86070 0.10656 0.09158 0.07273 1.17441 0.81422 0.75220 0.58756 0.83767 0.79961 0.95425 0.06222 0.10828 0.17336 1.17420 0.81439 0.72806 0.66910 0.87417 0.92298 0.93800 0.12615 0.21344 0.22769 1.17453 0.81454 0.79195 0.21125 0.84028 0.85503 0.79472 0.02592 0.13504 0.18663 0.50280 0.22267 0.51535 0.25494 0.51590 0.25372 0.51442 0.25029 0.51693 0.26194 0.50750 0.24391 0.50752 0.25308 0.51583 0.26670 0.51166 0.26374 0.51136 0.26925 0.50894 0.23286 0.51107 0.26215 0.49325 0.19352 0.50170 0.20564 0.50013 0.19633 0.48857 0.17797 -1.0621 -1.5688 0.8267 2.0670 -70.7540 -74.4156 -93.5656 4.5634 7.3313 -1.5182 8.8244 5.1628 -13.9872 4.5634 7.3313 -1.5182 -77.4383 -34.3487 0.9982 -21.5113 -51.4320 -30.3741 -18.2314 -1.8283 11.4549 3.1804 -3250.5258 -1473.7149 -275.6337 1.5419 183.0658 -11.8094 8.0796 -10.1484 42.3969 -748.2051 -691.9032 -300.3302 30.8499 -32.0027 -10.8316 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 0 196.12189999999993 AuxInfo=1/0/N:14,13,9,8,10,7,11,12,15,5,6,3,4,2,1/E:(10,11)/CRV:7.3,8.3,9.3,12.2,13.2,14.1/rA:31OO1N2N2NNCCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s8;s9;s3s7s10;s1s2s7;s1;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333836 0.000000 3.481989 4.006260 0.000000 4.820711 5.070831 1.430635 0.000000 6.708940 7.202274 3.566929 2.338003 0.000000 4.917433 6.051441 2.607587 2.406291 2.376316 0.000000 2.405945 2.487137 2.481754 3.760885 6.030085 4.884337 0.000000 3.702255 2.970296 3.659436 4.678572 7.004738 6.218985 1.554984 0.000000 4.547456 3.231777 3.715865 4.328802 6.601189 6.298400 2.462931 1.554757 0.000000 4.548699 3.721982 2.551760 2.853656 5.074929 5.009466 2.517891 2.455648 1.551217 0.000000 3.302638 3.228278 1.308009 2.305208 4.632108 3.913801 1.541196 2.422814 2.433208 1.522853 0.000000 1.398666 1.254542 3.170907 4.437001 6.585163 5.213807 1.528395 2.554362 3.224623 3.443510 2.512812 0.000000 1.495917 2.764059 4.669707 5.873260 7.561353 5.703864 3.798864 4.952972 5.653794 5.724342 4.585351 2.460459 0.000000 2.489434 3.357017 5.942260 7.226794 9.023825 7.139987 4.556536 5.411828 6.301191 6.688961 5.657487 3.249735 1.531517 0.000000 5.343873 5.982891 2.269138 1.345010 1.386935 1.380514 4.750790 5.854551 5.638469 4.191354 3.452638 5.275136 6.254606 7.691110 0.000000 2.403916 3.302843 2.713621 4.081693 6.193359 4.783569 1.102074 2.240621 3.415333 3.362756 2.186704 2.137874 3.892650 4.566299 4.872093 0.000000 3.802799 2.841850 4.583923 5.676442 8.009936 7.087820 2.225493 1.103382 2.224546 3.426881 3.382024 2.681767 4.862875 5.018235 6.821183 2.795681 0.000000 4.408259 4.037627 3.991043 4.941738 7.185282 6.471402 2.176754 1.106671 2.198419 2.867990 2.873592 3.456741 5.764995 6.182052 6.086151 2.425011 1.789319 0.000000 4.477536 2.671939 4.150227 4.759123 6.991974 6.641994 2.869231 2.181945 1.103691 2.190384 2.939333 3.085500 5.339107 5.942160 6.027439 3.934593 2.448801 3.084121 0.000000 5.598973 4.226283 4.612748 5.061120 7.240446 7.169286 3.431518 2.221565 1.104183 2.223525 3.368206 4.279262 6.712169 7.266148 6.397935 4.266739 2.723534 2.468094 1.788911 0.000000 5.004434 3.966689 2.870413 2.770767 4.772302 5.019740 3.335873 3.401416 2.241752 1.104471 2.177621 3.919405 5.993426 7.065551 4.062376 4.242269 4.254956 3.937805 2.441721 2.819527 0.000000 5.380707 4.775027 2.923029 2.936439 4.948759 5.184113 3.200701 2.995605 2.221395 1.108797 2.155836 4.372432 6.653452 7.614839 4.234867 3.813135 4.038971 3.005383 3.083859 2.454321 1.767076 0.000000 2.057005 3.748751 4.831855 5.968376 7.387262 5.346226 4.421036 5.740034 6.450342 6.311342 5.032165 3.275991 1.102022 2.197637 6.111379 4.339565 5.768853 6.463741 6.218942 7.530992 6.549715 7.172045 0.000000 2.123671 2.429908 4.726909 5.771445 7.433669 5.806363 4.030725 5.083580 5.492817 5.548507 4.595369 2.568826 1.104115 2.189048 6.205487 4.394057 5.011447 6.021289 5.000813 6.553690 5.629442 6.561615 1.810277 0.000000 3.445195 4.160787 6.817700 8.036549 9.708469 7.798650 5.598498 6.456728 7.254232 7.621831 6.609110 4.221369 2.172252 1.106076 8.414794 5.639443 6.037292 7.263338 6.800018 8.223457 7.903211 8.584597 2.540619 2.554387 0.000000 2.794696 2.899173 6.100596 7.380255 9.344074 7.637871 4.381737 4.942324 5.790954 6.410575 5.583699 3.074122 2.180435 1.102917 8.017311 4.556814 4.376021 5.765569 5.348398 6.677820 6.805070 7.363132 3.109406 2.511794 1.789344 0.000000 2.721632 4.041877 6.165947 7.523943 9.306834 7.297430 4.704141 5.566843 6.666610 7.051059 5.921489 3.653741 2.183910 1.103841 7.941850 4.462077 5.171699 6.174133 6.466639 7.596379 7.561347 7.879693 2.551627 3.106334 1.790644 1.795764 0.000000 7.177298 7.381025 3.871460 2.472510 1.017946 3.275064 6.219582 7.000344 6.403496 4.855149 4.726254 6.862109 8.080611 9.518429 2.048088 6.500581 8.032528 7.157921 6.809298 6.921753 4.448156 4.614439 8.022805 7.879326 10.235201 9.735199 9.847728 0.000000 7.260265 7.876288 4.362428 3.244574 1.016534 2.622399 6.841448 7.904563 7.531716 6.022351 5.500785 7.270560 7.980747 9.476451 2.101521 6.962624 8.881084 8.119314 7.861653 8.208271 5.671440 5.950788 7.688389 7.840798 10.082113 9.881408 9.766504 1.753369 0.000000 5.698745 6.995578 3.588331 3.313071 2.630053 1.015717 5.811178 7.162982 7.290683 5.988529 4.895626 6.129034 6.400187 7.817043 2.108966 5.604916 8.027146 7.356731 7.655200 8.143085 5.996907 6.090664 5.904783 6.557833 8.419310 8.402465 7.910720 3.629957 2.538114 0.000000 3.961802 5.302293 2.147708 2.541091 3.261750 1.025124 4.109867 5.538499 5.812285 4.690294 3.389137 4.373212 4.804434 6.196222 2.016992 3.921471 6.334287 5.823518 6.142008 6.745712 4.853851 4.985686 4.464724 5.020099 6.894936 6.708265 6.303983 4.056657 3.621938 1.777064 0.000000 0.7662863 0.3473620 0.2565515 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= 176 176 176 177 177 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 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= 7503 NPrTT= 38038 LenC2= 6792 LenP2D= 22206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.60D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -720.734280332102 -720.745249817765 -0.010969485663 -720.962504934306 -0.217255116540 -720.914752048988 0.047752885318 -721.055118190518 -0.140366141530 -721.064438681285 -0.009320490767 -721.064840011619 -0.000401330333 -721.065112652174 -0.000272640555 -721.065118820967 -0.000006168793 -721.065225762371 -0.000106941405 -721.065225046427 0.000000715944 -721.065226075949 -0.000001029522 -721.065226081717 -0.000000005768 -721.065226096369 -0.000000014652 -721.065226098593 -0.000000002223 -721.065226098719 -0.000000000126 -721.065226098748 -0.000000000030 -721.065226099 17 7.181692984912e+02 -3.705627279432e+03 1.255966208406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17860078e-01 -6.17226362e-01 3.25238627e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003093842 -0.002259649 0.021264813 0.006138338 0.004406681 -0.071897120 0.012049733 -0.022496986 0.010087157 -0.024963963 0.006521046 -0.007665494 0.018525863 -0.001911982 -0.004764954 -0.000425895 0.020898895 0.005931127 -0.001271076 0.000176507 0.010677314 0.006401063 0.006564678 0.005221559 0.003120477 0.006571752 -0.008961379 -0.013202002 0.002692879 -0.007463753 0.007047102 0.005798269 0.002850923 -0.010897575 0.001138123 0.062308953 -0.001565057 -0.008552845 0.003780527 0.007724169 0.003729534 -0.006171963 -0.010026767 -0.007116457 -0.002488187 0.001301138 -0.000998969 -0.013236020 0.000887060 0.000072827 0.000397015 -0.001310853 -0.000779489 0.000676816 -0.000530627 -0.001315174 0.000919137 0.000075126 0.001939860 0.000051865 -0.001161658 0.000000201 0.001532635 -0.000982329 -0.001099255 0.000498384 0.004014993 -0.003485775 -0.005100018 0.002397236 -0.001944280 -0.000911184 0.003286776 -0.005480998 -0.001016739 -0.001444885 0.000112926 -0.001920977 0.000602495 0.000533257 0.005601764 0.003257558 0.006524327 0.005521903 -0.004057004 -0.011023437 -0.000990927 -0.010458804 -0.004656159 0.000308291 0.008563210 0.005439695 -0.005041469 0.071897120 0.012218217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.085138315209 -721.085164900450 -0.000026585240 -721.085164795809 0.000000104641 -721.085165008027 -0.000000212218 -721.085165036213 -0.000000028186 -721.085165045654 -0.000000009441 -721.085165045944 -0.000000000291 -721.085165045968 -0.000000000024 -721.085165045966 0.000000000002 -721.085165046 9 7.177183943036e+02 -3.704429399105e+03 1.255828385476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793490 -18.748085 -14.014584 -14.006381 -13.998155 -13.976424 -10.015944 -9.997426 -9.947757 -9.922434 -9.909971 -9.889577 -9.888353 -9.881782 -9.879008 -0.993579 -0.916795 -0.909954 -0.851107 -0.800221 -0.762635 -0.709670 -0.695918 -0.653151 -0.603061 -0.580249 -0.550859 -0.518858 -0.511178 -0.496315 -0.480885 -0.460798 -0.440412 -0.428185 -0.416648 -0.410412 -0.396794 -0.391685 -0.369901 -0.363015 -0.355709 -0.351360 -0.341306 -0.332624 -0.316915 -0.311374 -0.297804 -0.289131 -0.287077 -0.278836 -0.268725 -0.262508 -0.245127 -0.224035 -0.216106 -0.167910 -0.164535 -0.042802 -0.021224 0.037003 0.050579 0.063461 0.084253 0.096384 0.107207 0.109506 0.112882 0.120032 0.129365 0.137177 0.140812 0.153730 0.156601 0.161406 0.165253 0.169952 0.175053 0.188874 0.194318 0.199366 0.205156 0.209940 0.213306 0.218142 0.240525 0.249783 0.258940 0.263876 0.271034 0.281188 0.285916 0.292060 0.294464 0.300083 0.308561 0.312532 0.318230 0.336919 0.348783 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2.952010 2.956350 2.947496 3.027824 2.833816 3.003455 2.910599 2.869915 2.928068 2.903632 2.995315 2.774425 2.629173 2.640688 2.582629 2.554025 2.707291 2.637088 2.655913 2.809068 3.041549 2.762574 2.889976 3.100027 2.817198 3.405917 3.500732 3.058009 3.577236 4.085922 5.052261 5.345246 57.401224 57.408432 57.406651 57.412693 57.412558 57.381025 57.406333 57.377586 57.374816 80.073301 80.073335 80.077751 80.059198 105.848740 105.840571 7.177183943036D+02 PT3398S 2018-02-10T17:13:11.000+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 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.253434 -0.208408 -0.064129 -0.129917 -0.600235 -0.595893 -0.290332 -0.479521 -0.446679 -0.501249 0.043038 0.240255 -0.263781 -0.688177 0.170113 0.274530 0.229711 0.230375 0.235290 0.221129 0.248585 0.239406 0.217466 0.224605 0.219381 0.258194 0.226787 0.313233 0.292658 0.303538 0.333460 0.00000 -13.97642 -10.01594 -9.99743 -9.94776 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79349 -18.74808 -14.01458 -14.00638 -13.99815 -13.97642 -10.01594 -9.99743 -9.94776 -9.92243 -9.90997 -9.88958 -9.88835 -9.88178 -9.87901 -0.99358 -0.91679 -0.90995 -0.85111 -0.80022 -0.76264 -0.70967 -0.69592 -0.65315 -0.60306 -0.58025 -0.55086 -0.51886 -0.51118 -0.49631 -0.48088 -0.46080 -0.44041 -0.42819 -0.41665 -0.41041 -0.39679 -0.39168 -0.36990 -0.36301 -0.35571 -0.35136 -0.34131 -0.33262 -0.31691 -0.31137 -0.29780 -0.28913 -0.28708 -0.27884 -0.26872 -0.26251 -0.24513 -0.22403 -0.21611 -0.16791 -0.16453 -0.04280 -0.02122 0.03700 0.05058 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85923 0.95417 0.89687 1.18719 1.02400 1.19627 0.40547 0.19832 0.40684 1.13252 0.85917 0.97509 0.85023 1.09272 1.24147 1.04585 0.36784 0.43450 0.24771 1.15984 0.83015 0.89135 0.78237 0.86988 1.08334 0.92897 0.01251 0.26293 0.28546 1.15987 0.83022 0.89201 0.78278 0.85118 1.03015 0.99652 0.06860 0.22991 0.32894 1.15907 0.83138 0.82163 0.72299 0.98448 0.99465 1.17459 0.23404 0.20119 0.50250 1.15906 0.83141 0.82166 0.71805 1.01669 1.00846 1.13260 0.24084 0.25350 0.44564 1.17427 0.81398 0.72394 0.65788 0.85562 0.87996 0.91365 0.05545 0.04017 0.19070 1.17432 0.81423 0.72392 0.64944 0.92191 0.83675 0.89220 0.21396 0.09680 0.13553 1.17430 0.81425 0.72301 0.63518 0.85665 0.90904 0.89112 0.10178 0.20411 0.14584 1.17426 0.81422 0.72659 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AuxInfo=1/0/N:14,13,9,8,10,7,11,12,15,5,6,3,4,2,1/E:(10,11)/CRV:7.3,8.3,9.3,12.2,13.2,14.1/rA:31OO1N2N2NNCCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s8;s9;s3s7s10;s1s2s7;s1;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000250307 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:14,13,9,8,10,7,11,12,15,5,6,3,4,2,1/E:(10,11)/CRV:7.3,8.3,9.3,12.2,13.2,14.1/rA:31OO1N2N2NNCCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s8;s9;s3s7s10;s1s2s7;s1;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24411.inp" -scrdir="/scratch/" chk=000250307-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 000250307 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000210 0.000047 0.113761 0.031047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.753171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.7974678831 182 424 182 57 57 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 0 196.12189999999993 AuxInfo=1/0/N:14,13,9,8,10,7,11,12,15,5,6,3,4,2,1/E:(10,11)/CRV:7.3,8.3,9.3,12.2,13.2,14.1/rA:31OO1N2N2NNCCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s8;s9;s3s7s10;s1s2s7;s1;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333836 0.000000 3.481989 4.006259 0.000000 4.820711 5.070831 1.430635 0.000000 6.708940 7.202274 3.566929 2.338003 0.000000 4.917433 6.051441 2.607587 2.406291 2.376317 0.000000 2.405945 2.487137 2.481755 3.760886 6.030085 4.884337 0.000000 3.702255 2.970296 3.659435 4.678572 7.004738 6.218985 1.554984 0.000000 4.547456 3.231777 3.715865 4.328803 6.601189 6.298400 2.462931 1.554757 0.000000 4.548699 3.721982 2.551760 2.853656 5.074929 5.009466 2.517891 2.455648 1.551217 0.000000 3.302638 3.228278 1.308008 2.305208 4.632107 3.913800 1.541197 2.422814 2.433208 1.522853 0.000000 1.398665 1.254542 3.170907 4.437001 6.585163 5.213806 1.528395 2.554363 3.224624 3.443510 2.512813 0.000000 1.495916 2.764060 4.669707 5.873260 7.561354 5.703864 3.798864 4.952971 5.653793 5.724342 4.585351 2.460459 0.000000 2.489434 3.357017 5.942259 7.226794 9.023825 7.139986 4.556536 5.411828 6.301190 6.688960 5.657487 3.249734 1.531516 0.000000 5.343872 5.982891 2.269138 1.345009 1.386935 1.380514 4.750791 5.854551 5.638470 4.191355 3.452637 5.275136 6.254606 7.691109 0.000000 2.403916 3.302844 2.713621 4.081694 6.193359 4.783569 1.102074 2.240621 3.415333 3.362756 2.186705 2.137874 3.892650 4.566298 4.872093 0.000000 3.802799 2.841849 4.583922 5.676442 8.009935 7.087820 2.225492 1.103382 2.224545 3.426880 3.382024 2.681767 4.862875 5.018235 6.821182 2.795681 0.000000 4.408259 4.037626 3.991043 4.941738 7.185282 6.471402 2.176754 1.106671 2.198418 2.867989 2.873593 3.456742 5.764995 6.182052 6.086152 2.425011 1.789318 0.000000 4.477536 2.671938 4.150227 4.759123 6.991974 6.641994 2.869231 2.181945 1.103691 2.190384 2.939333 3.085500 5.339107 5.942159 6.027439 3.934593 2.448800 3.084121 0.000000 5.598973 4.226282 4.612748 5.061120 7.240445 7.169286 3.431518 2.221565 1.104183 2.223525 3.368206 4.279262 6.712169 7.266148 6.397935 4.266739 2.723534 2.468094 1.788912 0.000000 5.004434 3.966689 2.870412 2.770767 4.772301 5.019740 3.335873 3.401416 2.241752 1.104472 2.177621 3.919405 5.993426 7.065551 4.062376 4.242270 4.254956 3.937805 2.441722 2.819527 0.000000 5.380708 4.775027 2.923029 2.936440 4.948760 5.184113 3.200702 2.995605 2.221396 1.108797 2.155836 4.372433 6.653453 7.614839 4.234868 3.813135 4.038970 3.005383 3.083860 2.454320 1.767077 0.000000 2.057005 3.748752 4.831855 5.968376 7.387262 5.346225 4.421036 5.740034 6.450342 6.311342 5.032165 3.275990 1.102023 2.197637 6.111379 4.339565 5.768853 6.463741 6.218942 7.530992 6.549715 7.172045 0.000000 2.123671 2.429909 4.726910 5.771445 7.433669 5.806362 4.030725 5.083581 5.492818 5.548508 4.595370 2.568826 1.104115 2.189047 6.205487 4.394057 5.011447 6.021290 5.000813 6.553690 5.629443 6.561616 1.810277 0.000000 3.445195 4.160787 6.817700 8.036548 9.708469 7.798650 5.598497 6.456728 7.254232 7.621831 6.609110 4.221368 2.172252 1.106076 8.414793 5.639443 6.037292 7.263338 6.800018 8.223457 7.903211 8.584597 2.540619 2.554387 0.000000 2.794696 2.899173 6.100596 7.380256 9.344074 7.637870 4.381737 4.942324 5.790953 6.410575 5.583699 3.074122 2.180435 1.102918 8.017311 4.556815 4.376021 5.765569 5.348398 6.677820 6.805070 7.363133 3.109407 2.511794 1.789343 0.000000 2.721632 4.041877 6.165947 7.523943 9.306833 7.297430 4.704141 5.566843 6.666610 7.051059 5.921489 3.653741 2.183910 1.103841 7.941850 4.462077 5.171699 6.174133 6.466639 7.596379 7.561347 7.879694 2.551627 3.106334 1.790644 1.795765 0.000000 7.177298 7.381025 3.871460 2.472509 1.017946 3.275065 6.219582 7.000344 6.403496 4.855149 4.726254 6.862109 8.080611 9.518428 2.048088 6.500581 8.032528 7.157921 6.809298 6.921752 4.448156 4.614439 8.022805 7.879327 10.235200 9.735199 9.847728 0.000000 7.260265 7.876288 4.362428 3.244574 1.016533 2.622400 6.841449 7.904563 7.531716 6.022351 5.500784 7.270560 7.980747 9.476451 2.101521 6.962624 8.881084 8.119314 7.861653 8.208270 5.671439 5.950788 7.688389 7.840798 10.082113 9.881408 9.766504 1.753368 0.000000 5.698745 6.995578 3.588332 3.313071 2.630052 1.015717 5.811178 7.162982 7.290683 5.988529 4.895626 6.129035 6.400188 7.817042 2.108966 5.604917 8.027145 7.356732 7.655200 8.143084 5.996907 6.090665 5.904783 6.557834 8.419310 8.402465 7.910720 3.629957 2.538114 0.000000 3.961802 5.302292 2.147708 2.541090 3.261750 1.025124 4.109867 5.538499 5.812285 4.690293 3.389136 4.373212 4.804433 6.196221 2.016992 3.921471 6.334287 5.823518 6.142007 6.745711 4.853851 4.985686 4.464723 5.020099 6.894935 6.708264 6.303982 4.056657 3.621939 1.777065 0.000000 C9H16N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:14,13,9,8,10,7,11,12,15,5,6,3,4,2,1/E:(10,11)/CRV:7.3,8.3,9.3,12.2,13.2,14.1/rA:31OO1N2N2NNCCCCC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s8;s9;s3s7s10;s1s2s7;s1;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7662863 0.3473621 0.2565515 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= 7503 NPrTT= 38038 LenC2= 6792 LenP2D= 22206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.60D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -720.758957867597 -720.864623116727 -0.105665249130 -720.916340631692 -0.051717514965 -720.445852565100 0.470488066592 -721.045013803604 -0.599161238505 -721.081010388211 -0.035996584607 -721.084995033618 -0.003984645407 -721.085167811947 -0.000172778329 -721.085193909478 -0.000026097531 -721.085201783120 -0.000007873641 -721.085180056409 0.000021726711 -721.085180118341 -0.000000061932 -721.085180204628 -0.000000086287 -721.085180312677 -0.000000108049 -721.085180327455 -0.000000014778 -721.085180327836 -0.000000000381 -721.085180327935 -0.000000000099 -721.085180327920 0.000000000016 -721.085180328 18 7.177185380529e+02 -3.704429960156e+03 1.255828773892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 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= 7.42D-15 1.04D-09 XBig12= 3.13D+02 1.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 6.67D+01 2.01D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 2.20D-01 6.42D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 1.27D-04 1.27D-03. 54 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 9.22D-09 8.14D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 6.68D-13 6.67D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 2.05D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.625 21.246 155.026 5.496 -5.860 93.291 290.447 61.247 268.018 2.315 -23.798 169.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.900S 2018-02-10T17:19:51.000+01:00 -18.79349 -18.74807 -14.01458 -14.00638 -13.99813 -13.97641 -10.01593 -9.99742 -9.94775 -9.92243 -9.90997 -9.88958 -9.88835 -9.88178 -9.87901 -0.99357 -0.91679 -0.90995 -0.85110 -0.80022 -0.76264 -0.70967 -0.69592 -0.65315 -0.60306 -0.58025 -0.55086 -0.51886 -0.51117 -0.49631 -0.48088 -0.46080 -0.44041 -0.42818 -0.41665 -0.41041 -0.39679 -0.39168 -0.36990 -0.36301 -0.35571 -0.35136 -0.34130 -0.33262 -0.31691 -0.31137 -0.29780 -0.28913 -0.28708 -0.27883 -0.26872 -0.26250 -0.24512 -0.22403 -0.21610 -0.16790 -0.16453 -0.04279 -0.02121 0.03701 0.05058 0.06347 0.08426 0.09640 0.10724 0.10953 0.11289 0.12004 0.12937 0.13718 0.14082 0.15372 0.15661 0.16139 0.16526 0.16995 0.17505 0.18888 0.19433 0.19938 0.20517 0.20995 0.21332 0.21815 0.24054 0.24980 0.25896 0.26390 0.27109 0.28119 0.28593 0.29207 0.29449 0.30009 0.30856 0.31254 0.31820 0.33692 0.34881 0.37171 0.38452 0.39357 0.39790 0.39979 0.41406 0.42141 0.43505 0.44163 0.44751 0.45537 0.46565 0.46723 0.47248 0.48046 0.49961 0.51385 0.51762 0.53352 0.53849 0.55456 0.56384 0.57304 0.59435 0.63103 0.65872 0.67963 0.71274 0.72835 0.74068 0.77348 0.78044 0.79378 0.83741 0.84320 0.86798 0.88777 0.89528 0.91517 0.92735 0.93158 0.94971 0.97173 0.98657 1.00728 1.01934 1.03695 1.06635 1.07904 1.08828 1.09426 1.10477 1.10986 1.13098 1.14812 1.16956 1.21455 1.22476 1.25396 1.29412 1.30912 1.38456 1.42556 1.44114 1.46743 1.53971 1.71013 1.75897 22.37823 22.40215 22.49547 22.54692 22.59902 22.61916 22.64350 22.67897 22.69104 31.43336 31.48067 31.54480 31.58295 41.52459 41.56638 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.260877 -0.247207 -0.106879 -0.170196 -0.626499 -0.627931 -0.306013 -0.458866 -0.455310 -0.487183 0.071627 0.253437 -0.266422 -0.665328 0.249211 0.272488 0.230794 0.216243 0.250770 0.213299 0.248980 0.231563 0.219996 0.234418 0.213714 0.249397 0.225220 0.329859 0.305460 0.299704 0.362528 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 O O N N N N C C C C C C C C C -0.260877 -0.247207 -0.106879 -0.170196 0.008821 0.034301 -0.033526 -0.011828 0.008760 -0.006639 0.071627 0.253437 0.187993 0.023003 0.249211 0.00000 -1.00806253e+00 -1.22547811e+00 3.69933723e-01 1.84625229e+02 2.12455152e+01 1.55026341e+02 5.49641890e+00 -5.86025285e+00 9.32907532e+01 -3.7988 -0.0006 -0.0002 0.0001 7.3690 9.5036 20.3172 37.4745 48.5757 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 19.7185 37.1880 48.5720 69.2958 92.5339 102.1496 107.4227 151.6999 162.7597 203.5977 235.7331 247.9587 267.7552 302.7494 326.1078 355.7292 378.8921 412.6711 435.0303 476.6084 490.0173 525.2697 565.5397 584.3558 642.8401 655.3766 685.6296 730.8119 742.5123 777.8579 811.4533 828.4236 844.7837 854.8446 899.2052 903.5610 921.0645 981.9706 1002.8995 1016.8030 1042.5014 1052.0326 1063.4870 1092.8776 1103.3318 1111.1415 1128.8273 1155.3053 1166.5110 1193.3540 1227.6842 1230.3579 1276.1998 1276.8091 1293.3271 1314.8965 1323.1013 1355.0092 1388.5506 1445.3385 1455.4106 1461.5311 1466.5263 1477.2724 1484.7316 1488.1011 1529.9159 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0.4878 1.6094 0.7093 0.6745 0.9322 0.9102 1.4276 0.9323 1.7360 1.5854 1.1274 1.4158 1.7043 0.9803 1.1032 1.4859 1.6590 1.6414 1.6379 1.0941 1.3257 1.4352 2.4766 1.3409 1.2949 1.3510 1.0837 1.5110 1.4729 1.4122 1.4155 1.4034 1.3300 1.3689 1.3144 1.3782 1.4133 1.3653 3.2283 3.3526 2.7035 4.0732 4.5514 6.6757 5.5914 5.4619 5.6453 5.7042 5.7194 6.0015 6.0007 6.1200 6.1598 6.2110 6.2091 6.3291 7.4332 7.7479 8.6939 8.8881 0.9140 1.1375 0.4093 1.3135 1.8713 6.5745 6.6669 6.7574 4.1707 2.5132 62.2020 5.4661 60.2814 7.4021 9.3416 37.7395 7.0797 261.1593 5.9907 26.1113 6.3892 150.3642 9.3760 3.6212 22.1066 5.0722 3.7875 140.3494 4.1718 7.3329 1.7183 0.2706 10.6994 0.2788 13.7875 34.3344 26.8488 10.8129 2.0809 41.5367 3.7729 9.6655 35.1797 116.2532 132.2073 85.9187 61.1921 19.0643 14.7135 21.1302 2.0210 3.0604 5.7124 2.9980 57.1421 8.3572 17.1252 4.5574 24.5580 14.9894 12.8982 13.3562 8.4445 20.3613 11.7020 31.7431 339.8573 440.0629 43.6897 447.7538 184.3928 10.4582 24.0529 34.4202 48.6553 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