Gaussian 09 GINC-KIMIK2033 CBGUSER 000083121 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,6,7,5,4,9,8,3,2,1/E:(3,4)/CRV:1.3,7.3,8.3,11.1/rA:27O1NNCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s3;s8;s9;s9;s4;s4;s5;s5;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2060.inp" -scrdir="/scratch/" chk=000083121.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000083121 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 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 8 4 6 7 5 8 16 5 12 13 14 15 17 18 19 20 21 22 9 10 11 23 24 25 26 27 1.2302 1.4572 1.4643 1.4644 1.4451 1.3847 1.0149 1.5217 1.0985 1.0978 1.0959 1.0935 1.0958 1.0961 1.0957 1.0961 1.0942 1.097 1.5022 1.4985 1.3422 1.0945 1.0954 1.095 1.0855 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 8 2 2 2 5 5 12 3 3 3 4 4 14 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 8 8 10 9 9 9 23 23 24 9 9 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 7 7 8 16 16 5 12 13 12 13 13 4 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 10 11 11 23 24 25 24 25 25 26 27 27 110.6454 110.6548 110.2397 121.8389 117.6145 120.5319 110.3337 111.3669 109.7921 110.0509 108.5868 106.6047 111.2266 106.8609 106.8096 110.7364 112.8595 108.0701 110.5575 112.154 110.6203 108.3731 106.532 108.4052 112.5346 111.9479 110.3121 109.4219 107.536 104.7088 123.7054 121.6165 114.6781 121.4333 117.1481 121.4186 110.7161 111.9514 110.3894 107.6521 108.703 107.2913 121.0145 122.3204 116.6637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 8 16 16 16 5 5 16 16 2 2 2 12 12 12 13 13 13 1 1 3 3 8 8 8 11 11 11 8 8 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 12 13 5 12 13 17 18 19 17 18 19 20 21 22 20 21 22 4 14 15 4 14 15 1 9 1 9 3 14 15 3 14 15 3 14 15 10 11 10 11 23 24 25 23 24 25 26 27 26 27 -178.4008 59.0782 -58.7559 59.1115 -63.4095 178.7564 58.8079 -62.2679 176.5712 -178.4624 60.4618 -60.6991 50.5878 -73.1463 170.6822 -72.1364 164.1295 47.9581 90.0007 -149.0272 -33.5508 -88.6148 32.3572 147.8337 0.0 -179.9336 178.5757 -1.3579 178.7894 60.1194 -61.1822 -57.9207 -176.5907 62.1077 58.4181 -60.2518 178.4465 149.9628 -29.9361 -30.102 149.999 72.678 -167.1919 -47.7403 -107.4274 12.7027 132.1543 -179.9913 -0.4398 0.1097 179.6612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4520 LenP2D= 15341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.73D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00258 0.00543 0.00708 0.00841 0.00897 0.01060 0.01387 0.01406 0.01881 0.02493 0.02835 0.03042 0.04390 0.04498 0.04878 0.05599 0.05745 0.07054 0.07080 0.07107 0.07312 0.07481 0.07600 0.09293 0.09701 0.12782 0.12990 0.15172 0.15987 0.15993 0.15998 0.16000 0.16001 0.16015 0.16024 0.16054 0.16148 0.16230 0.17204 0.17978 0.18945 0.21888 0.22251 0.24796 0.25020 0.25203 0.25514 0.27453 0.30610 0.32331 0.32784 0.33900 0.33963 0.34052 0.34101 0.34124 0.34167 0.34187 0.34195 0.34276 0.34313 0.34460 0.34536 0.35088 0.35390 0.35715 0.36594 0.37104 0.39121 0.41920 0.45296 0.48299 0.58284 0.83165 RFO step: Lambda=-1.38444854D-07. 1 2 3 0.00149300 0.00000198 0.00000000 0.00000167 0.00000033 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.40580 2.79772 2.79193 2.79571 2.77789 2.62666 1.92742 2.92899 2.11395 2.09275 2.08782 2.08379 2.08765 2.11656 2.08838 2.11519 2.08351 2.08751 2.86632 2.87303 2.56908 2.09475 2.08366 2.09372 2.07040 2.06990 1.96612 1.97241 1.94641 2.12418 2.07026 2.08821 1.94784 1.96496 1.88384 1.89523 1.89773 1.87170 1.95822 1.91868 1.86181 1.90337 1.92436 1.89629 1.91714 1.98169 1.91138 1.88626 1.88394 1.88068 1.96918 1.93078 1.90974 1.88140 1.88890 1.88131 2.11899 2.14428 2.01987 2.09434 2.04813 2.14072 1.95297 1.93126 1.94897 1.87021 1.88311 1.87356 2.12680 2.08838 2.06801 -2.75732 1.38934 -0.67304 1.30016 -0.83636 -2.89874 0.98432 -1.12985 3.05048 -3.05950 1.10952 -0.99334 1.12438 -0.98477 -3.05492 -1.11162 3.06241 0.99226 1.66910 -2.49286 -0.43990 -1.43696 0.68427 2.73723 0.01105 -3.13929 3.11675 -0.03359 3.12444 0.99447 -1.08625 -0.98272 -3.11269 1.08978 1.04839 -1.08158 3.12089 3.12020 -0.01718 -0.01251 3.13330 1.05218 3.13649 -1.06081 -2.09386 -0.00955 2.07634 3.13840 -0.00036 0.00114 -3.13762 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00002 0.00006 0.00003 0.00000 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00029 0.00003 0.00006 0.00009 0.00004 -0.00020 0.00002 0.00009 -0.00011 -0.00006 -0.00006 -0.00003 -0.00003 -0.00006 -0.00005 -0.00004 -0.00002 -0.00005 -0.00025 -0.00003 0.00005 -0.00003 0.00000 -0.00004 -0.00007 -0.00001 0.00000 -0.00017 0.00005 0.00002 -0.00014 0.00006 -0.00011 -0.00007 0.00012 -0.00003 0.00004 0.00006 0.00015 -0.00009 0.00000 -0.00009 -0.00015 0.00020 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00008 -0.00009 0.00017 -0.00010 0.00012 -0.00001 -0.00045 0.00007 0.00041 0.00015 0.00006 -0.00024 -0.00009 -0.00023 0.00031 0.00012 0.00030 0.00019 0.00019 0.00037 0.00026 0.00048 0.00047 0.00044 0.00029 0.00029 0.00025 -0.00090 -0.00090 -0.00091 -0.00080 -0.00081 -0.00082 -0.00155 -0.00164 -0.00145 0.00029 0.00020 0.00039 0.00027 0.00064 -0.00159 -0.00122 -0.00118 -0.00109 -0.00119 -0.00136 -0.00128 -0.00137 -0.00129 -0.00120 -0.00130 -0.00012 -0.00080 -0.00050 -0.00118 0.00337 0.00331 0.00332 0.00409 0.00403 0.00404 -0.00032 0.00010 -0.00102 -0.00060 -0.00016 0.00000 -0.00013 -0.00010 -0.00003 0.00006 0.00001 0.00006 -0.00001 0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00004 0.00008 0.00013 0.00004 0.00004 0.00000 -0.00001 0.00005 0.00004 -0.00002 0.00030 0.00003 -0.00001 0.00002 -0.00015 0.00010 -0.00014 -0.00005 0.00014 0.00019 -0.00001 -0.00012 0.00015 0.00006 -0.00003 -0.00010 0.00005 -0.00014 0.00001 0.00007 0.00001 0.00006 -0.00016 -0.00001 0.00005 -0.00003 0.00015 0.00002 0.00000 -0.00020 -0.00002 0.00002 0.00001 0.00010 0.00002 -0.00012 0.00000 0.00003 0.00004 0.00012 -0.00004 -0.00016 -0.00012 0.00019 -0.00006 0.00186 0.00176 0.00185 0.00160 0.00150 0.00159 -0.00006 -0.00020 -0.00024 0.00022 0.00008 0.00004 0.00151 0.00147 0.00164 0.00108 0.00104 0.00122 -0.00018 -0.00016 -0.00030 0.00083 0.00085 0.00070 0.00041 0.00022 -0.00061 -0.00080 0.00059 0.00048 0.00068 0.00056 0.00045 0.00065 0.00052 0.00041 0.00061 0.00031 0.00015 0.00050 0.00034 -0.00002 0.00016 0.00000 0.00015 0.00033 0.00017 0.00038 -0.00067 0.00022 -0.00083 0.00012 0.00003 -0.00007 -0.00001 0.00002 -0.00014 0.00003 0.00015 -0.00012 -0.00003 -0.00002 -0.00004 0.00000 -0.00008 0.00000 -0.00005 0.00002 0.00003 -0.00012 0.00001 0.00008 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00030 -0.00015 0.00004 0.00004 -0.00029 0.00016 -0.00025 -0.00012 0.00026 0.00015 0.00003 -0.00006 0.00030 -0.00003 -0.00003 -0.00019 -0.00010 0.00006 -0.00002 0.00011 -0.00002 0.00006 -0.00016 0.00001 0.00004 -0.00005 0.00015 0.00004 0.00000 -0.00019 -0.00010 -0.00007 0.00018 0.00000 0.00013 -0.00013 -0.00045 0.00010 0.00044 0.00028 0.00002 -0.00040 -0.00021 -0.00004 0.00025 0.00199 0.00206 0.00204 0.00179 0.00187 0.00185 0.00042 0.00028 0.00020 0.00051 0.00036 0.00029 0.00061 0.00057 0.00073 0.00028 0.00024 0.00040 -0.00173 -0.00180 -0.00176 0.00111 0.00105 0.00109 0.00069 0.00086 -0.00220 -0.00202 -0.00058 -0.00060 -0.00050 -0.00080 -0.00082 -0.00072 -0.00077 -0.00080 -0.00069 0.00019 -0.00066 0.00001 -0.00084 0.00335 0.00348 0.00333 0.00424 0.00437 0.00422 0.00006 -0.00057 -0.00080 -0.00143 2.40592 2.79775 2.79186 2.79569 2.77791 2.62652 1.92744 2.92914 2.11383 2.09272 2.08780 2.08374 2.08765 2.11648 2.08838 2.11514 2.08353 2.08754 2.86620 2.87304 2.56916 2.09473 2.08365 2.09373 2.07037 2.06988 1.96642 1.97226 1.94646 2.12422 2.06997 2.08837 1.94759 1.96484 1.88410 1.89538 1.89776 1.87164 1.95851 1.91865 1.86178 1.90318 1.92426 1.89636 1.91712 1.98180 1.91136 1.88632 1.88378 1.88069 1.96922 1.93073 1.90989 1.88144 1.88889 1.88112 2.11889 2.14421 2.02005 2.09433 2.04826 2.14058 1.95252 1.93137 1.94941 1.87049 1.88313 1.87315 2.12659 2.08834 2.06826 -2.75534 1.39141 -0.67099 1.30195 -0.83449 -2.89689 0.98474 -1.12957 3.05068 -3.05899 1.10988 -0.99305 1.12499 -0.98421 -3.05419 -1.11134 3.06265 0.99266 1.66737 -2.49466 -0.44165 -1.43584 0.68532 2.73832 0.01173 -3.13843 3.11455 -0.03561 3.12386 0.99386 -1.08675 -0.98352 -3.11351 1.08906 1.04762 -1.08237 3.12020 3.12038 -0.01784 -0.01250 3.13246 1.05554 3.13996 -1.05748 -2.08961 -0.00518 2.08056 3.13846 -0.00093 0.00034 -3.13905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000020 0.006739 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.785350e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 8 4 6 7 5 8 16 5 12 13 14 15 17 18 19 20 21 22 9 10 11 23 24 25 26 27 1.2731 1.4805 1.4774 1.4794 1.47 1.39 1.0199 1.55 1.1187 1.1074 1.1048 1.1027 1.1047 1.12 1.1051 1.1193 1.1025 1.1047 1.5168 1.5203 1.3595 1.1085 1.1026 1.1079 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 5 5 8 2 2 2 5 5 12 3 3 3 4 4 14 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 8 8 10 9 9 9 23 23 24 9 9 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 7 7 8 16 16 5 12 13 12 13 13 4 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 10 11 11 23 24 25 24 25 25 26 27 27 112.6501 113.0106 111.5212 121.7064 118.6171 119.6454 111.6029 112.5837 107.9359 108.5885 108.732 107.2404 112.1976 109.9323 106.6738 109.0553 110.2579 108.6496 109.8442 113.5425 109.5137 108.0745 107.9417 107.7551 112.8258 110.6255 109.42 107.7962 108.2258 107.791 121.4093 122.8584 115.7303 119.9966 117.349 122.654 111.8971 110.6533 111.6678 107.1554 107.894 107.3469 121.8566 119.6551 118.4881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 8 8 8 16 16 16 5 5 16 16 2 2 2 12 12 12 13 13 13 1 1 3 3 8 8 8 11 11 11 8 8 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 11 11 11 5 12 13 5 12 13 17 18 19 17 18 19 20 21 22 20 21 22 4 14 15 4 14 15 1 9 1 9 3 14 15 3 14 15 3 14 15 10 11 10 11 23 24 25 23 24 25 26 27 26 -157.9831 79.6034 -38.5621 74.4936 -47.92 -166.0855 56.3973 -64.7357 174.7794 -175.2964 63.5706 -56.9143 64.4222 -56.4234 -175.0343 -63.6912 175.4631 56.8522 95.6324 -142.8303 -25.2042 -82.3316 39.2057 156.8318 0.633 -179.8681 178.5765 -1.9246 179.017 56.9788 -62.2374 -56.3056 -178.3438 62.44 60.0684 -61.9698 178.814 178.7742 -0.9844 -0.7167 179.5247 60.2856 179.7075 -60.7797 -119.9692 -0.5472 118.9655 179.8171 -0.0206 0.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:11,10,6,7,5,4,9,8,3,2,1/E:(3,4)/CRV:1.3,7.3,8.3,11.1/rA:27O1NNCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s3;s8;s9;s9;s4;s4;s5;s5;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.566429 0.000000 2.306818 3.724374 0.000000 3.492931 1.457201 2.448709 0.000000 2.837074 2.445390 1.445120 1.521669 0.000000 5.560713 1.464325 4.850392 2.402578 3.752829 0.000000 4.412927 1.464361 4.193698 2.402744 2.858065 2.402548 0.000000 1.230232 4.571712 1.384682 3.290844 2.473244 5.606297 4.760164 0.000000 2.389065 5.930545 2.431220 4.557275 3.797135 6.876258 6.240372 1.502186 0.000000 3.691643 6.633911 2.936706 5.276830 4.356143 7.645686 7.092676 2.617240 1.498509 0.000000 2.823229 6.752336 3.586573 5.381930 4.847495 7.545985 6.985581 2.428626 1.342244 2.478738 0.000000 3.047962 2.120503 2.695674 1.098492 2.160638 2.667974 2.702753 3.081554 4.317920 5.294923 4.896049 0.000000 4.155827 2.100474 2.676613 1.097813 2.141399 2.641293 3.357960 3.677800 4.689890 5.209162 5.539818 1.760997 0.000000 3.799851 2.712817 2.051349 2.167329 1.095885 4.064830 3.243621 3.288855 4.441884 4.674742 5.624242 3.074723 2.486091 0.000000 2.508449 2.751588 2.048890 2.191769 1.093451 4.120462 2.562795 2.576073 4.025991 4.745000 4.978677 2.550275 3.076902 1.771997 0.000000 3.205002 4.246995 1.014902 2.973638 2.116140 5.298030 4.936380 2.091703 2.574808 2.573165 3.817400 3.362871 2.834650 2.302902 2.911837 0.000000 6.009699 2.114673 4.983724 2.654464 4.057932 1.095771 3.362733 5.854368 6.977728 7.613578 7.670573 3.011211 2.417559 4.258412 4.663977 5.236727 0.000000 5.367293 2.134563 5.062775 2.705705 4.119335 1.096147 2.688459 5.571489 6.813375 7.753885 7.300617 2.504060 3.049392 4.669783 4.375267 5.612556 1.777485 0.000000 6.450908 2.115370 5.775355 3.360227 4.555758 1.095665 2.667334 6.561256 7.882113 8.629830 8.577527 3.690521 3.633176 4.725557 4.804422 6.227108 1.756263 1.777758 0.000000 3.917057 2.139198 4.240920 2.623720 3.131684 2.788598 1.096133 4.495274 5.963536 7.006441 6.524616 2.460491 3.655801 3.809603 2.690390 5.103510 3.779093 2.628063 3.197818 0.000000 4.260943 2.130578 3.992219 2.790375 2.636588 3.356192 1.094191 4.582008 6.066547 6.810751 6.920554 3.247232 3.762006 2.842073 2.084796 4.740176 4.206254 3.746732 3.588863 1.787848 0.000000 5.462938 2.112620 5.269488 3.354419 3.899321 2.565873 1.097039 5.854859 7.336809 8.178915 8.063157 3.653576 4.191036 4.137193 3.598810 5.973320 3.592092 2.892622 2.358921 1.769079 1.735026 0.000000 4.201108 6.396024 2.905479 5.027092 4.277374 7.312143 7.069299 3.005576 2.145653 1.094509 3.121961 5.148162 4.740397 4.482805 4.897841 2.226805 7.132902 7.492627 8.305495 7.083885 6.873784 8.133352 0.000000 4.479146 7.699458 4.013147 6.321457 5.439370 8.671851 8.141147 3.529634 2.161635 1.095402 2.621785 6.264644 6.225735 5.766797 5.785130 3.648358 8.616465 8.728626 9.674746 7.998556 7.862463 9.232278 1.767759 0.000000 3.839590 6.643262 2.968225 5.406033 4.239128 7.800803 6.994900 2.832058 2.141913 1.094966 3.255498 5.577605 5.439715 4.383198 4.513676 2.635688 7.839240 8.011532 8.712401 7.005739 6.552904 8.055662 1.779184 1.764049 0.000000 3.894686 7.765608 4.495430 6.365887 5.828564 8.526788 8.054508 3.439763 2.116948 2.705255 1.085523 5.899534 6.423078 6.534925 6.009611 4.557202 8.580871 8.280361 9.575619 7.604457 7.982246 9.134881 3.334444 2.393725 3.566180 0.000000 2.578514 6.611234 3.915701 5.320723 4.967469 7.304549 6.716059 2.641380 2.129851 3.482848 1.085042 4.648967 5.605405 5.881971 4.971256 4.359291 7.523915 6.918070 8.317052 6.106279 6.745814 7.753674 4.070957 3.703632 4.176588 1.847375 0.000000 2.6123981 0.4320622 0.4165829 -9.91463 -9.91104 -9.90233 -9.90040 -9.89904 -9.89117 -0.95880 -0.85473 -0.83937 -0.73872 -0.67994 -0.63657 -0.63135 -0.60574 -0.54913 -0.52259 -0.51822 -0.45236 -0.43357 -0.42395 -0.41700 -0.40020 -0.39162 -0.38212 -0.37174 -0.36003 -0.35435 -0.34458 -0.33801 -0.32669 -0.31912 -0.31638 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72449 -14.01949 -13.98498 -9.99136 -9.92322 -9.91463 -9.91104 -9.90233 -9.90040 -9.89904 -9.89117 -0.95880 -0.85473 -0.83937 -0.73872 -0.67994 -0.63657 -0.63135 -0.60574 -0.54913 -0.52259 -0.51822 -0.45236 -0.43357 -0.42395 -0.41700 -0.40020 -0.39162 -0.38212 -0.37174 -0.36003 -0.35435 -0.34458 -0.33801 -0.32669 -0.31912 -0.31638 -0.31358 -0.29849 -0.23227 -0.21402 -0.19794 -0.16057 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13244 0.85926 0.97023 0.83764 1.28593 1.07515 1.04832 0.41863 0.22951 0.37857 1.15937 0.83091 0.83567 0.72000 0.92349 1.11902 0.98225 0.07590 0.27146 0.12954 1.15914 0.83116 0.82386 0.69530 0.98292 0.98094 1.16107 0.13464 0.12946 0.46908 1.17431 0.81415 0.73758 0.59217 0.80604 0.95045 0.89681 0.01152 0.24791 0.11782 1.17424 0.81421 0.73355 0.63380 0.77817 0.97757 0.91252 0.03520 0.21971 0.13327 1.17426 0.81429 0.73611 0.67408 0.89765 0.94634 0.85345 0.18260 0.21773 0.14107 1.17424 0.81432 0.73424 0.69016 0.95086 0.85023 0.90237 0.22305 0.13973 0.17452 1.17448 0.81405 0.79044 0.24928 0.90225 0.85660 0.76095 0.12192 0.05959 0.17028 1.17441 0.81402 0.76293 0.33189 0.87845 0.89060 0.81809 -0.06180 -0.09636 0.13753 1.17416 0.81429 0.72514 0.72482 0.92629 0.89325 0.93047 0.23691 0.16020 0.22178 1.17442 0.81415 0.75630 0.62232 0.91528 0.91285 0.79681 0.24570 0.20841 0.22282 0.51796 0.26253 0.52076 0.26722 0.51760 0.25403 0.51580 0.21961 0.50051 0.19285 0.51750 0.25589 0.51796 0.28638 0.51701 0.25398 0.51632 0.27233 0.51958 0.24238 0.51659 0.26367 0.51440 0.27140 0.51184 0.24666 0.51185 0.24520 0.51900 0.26123 0.51312 0.22768 0.2925 3.0818 0.8908 3.2213 -61.3558 -70.2435 -67.7138 8.3372 0.1410 -1.3589 5.0819 -3.8058 -1.2761 8.3372 0.1410 -1.3589 35.5110 9.5416 -8.5336 7.8153 -7.7913 12.6216 1.0664 -1.5477 4.5638 -10.1368 -2878.1280 -395.4696 -302.2444 35.6421 18.7951 -24.0361 -4.9849 0.9991 2.6909 -596.8980 -560.2474 -111.1809 3.6474 7.4321 -16.0420 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 0 140.09839999999997 AuxInfo=1/0/N:11,10,6,7,5,4,9,8,3,2,1/E:(3,4)/CRV:1.3,7.3,8.3,11.1/rA:27O1NNCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s3;s8;s9;s9;s4;s4;s5;s5;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669006 0.000000 2.323186 3.810279 0.000000 3.606395 1.480492 2.506957 0.000000 2.830810 2.506770 1.469997 1.549953 0.000000 5.898346 1.477426 4.936147 2.461569 3.800512 0.000000 4.589994 1.479425 4.447481 2.468383 3.129813 2.444411 0.000000 1.273094 4.690558 1.389969 3.399005 2.498126 5.846828 4.998431 0.000000 2.452925 6.061360 2.462366 4.672565 3.847985 7.102680 6.476190 1.516794 0.000000 3.807845 6.552882 2.881087 5.124679 4.343272 7.458691 7.250415 2.630191 1.520341 0.000000 2.835529 7.062842 3.685630 5.719711 4.952112 8.115653 7.276974 2.458369 1.359499 2.527869 0.000000 3.198034 2.171468 2.727000 1.118653 2.181546 2.926313 2.688506 3.187157 4.411014 5.067938 5.276630 0.000000 4.317467 2.104302 2.753953 1.107438 2.175141 2.537125 3.392468 3.821332 4.849845 4.987307 6.003648 1.792244 0.000000 3.778889 2.729328 2.118695 2.177418 1.104827 3.954830 3.521902 3.328110 4.530076 4.767522 5.717830 3.093342 2.509428 0.000000 2.411623 2.788012 2.075331 2.191310 1.102692 4.226688 2.852951 2.566824 4.051445 4.848193 4.943781 2.532971 3.093820 1.793247 0.000000 3.230340 4.316465 1.019945 2.998422 2.153459 5.275376 5.183974 2.091595 2.597947 2.428566 3.946190 3.342953 2.865122 2.427375 2.971805 0.000000 6.289881 2.123994 4.951155 2.691471 3.971028 1.104737 3.400210 6.014121 7.134474 7.262904 8.248733 3.311047 2.299159 3.964107 4.636908 5.074258 0.000000 5.974802 2.181556 5.284113 2.819278 4.315712 1.120033 2.789113 6.008485 7.203787 7.642103 8.105358 2.854694 2.903285 4.700944 4.685836 5.667779 1.800749 0.000000 6.727407 2.120107 5.844185 3.409828 4.583319 1.105121 2.668842 6.763995 8.080989 8.463880 9.084417 3.910252 3.567481 4.595512 4.876101 6.210138 1.787151 1.797410 0.000000 4.546170 2.174011 4.777927 2.814113 3.672893 2.779672 1.119310 5.096773 6.519010 7.410279 7.176334 2.574278 3.724695 4.301455 3.362323 5.564901 3.801973 2.658815 3.105124 0.000000 3.980892 2.133885 4.082323 2.711437 2.791689 3.404186 1.102545 4.507084 6.022351 6.897813 6.765537 2.946278 3.759814 3.194189 2.171637 4.920176 4.237003 3.813260 3.663812 1.795220 0.000000 5.630701 2.120316 5.442489 3.413763 4.051227 2.667283 1.104665 6.054831 7.542908 8.282702 8.353042 3.736979 4.210292 4.232981 3.764377 6.133044 3.660079 3.108947 2.412758 1.801826 1.783301 0.000000 4.159336 6.168584 2.868416 4.717796 4.231824 6.892753 7.024808 2.948093 2.190255 1.108493 3.264746 4.666766 4.378318 4.655520 4.928863 2.235419 6.591727 7.028656 7.934810 7.158938 6.838473 8.047682 0.000000 4.617251 7.627442 3.969967 6.183708 5.436910 8.496585 8.303555 3.552005 2.170200 1.102626 2.645215 6.052999 6.016118 5.862891 5.897661 3.521033 8.280023 8.625699 9.519680 8.408244 7.942956 9.349445 1.779208 0.000000 4.148006 6.577804 2.881858 5.244410 4.244630 7.555832 7.322048 2.947743 2.186979 1.107949 3.256263 5.408503 5.100953 4.425655 4.769219 2.286107 7.313055 7.895239 8.495853 7.641743 6.900200 8.290767 1.791933 1.780961 0.000000 3.930751 8.077115 4.604747 6.695518 5.946701 9.079741 8.347991 3.482749 2.149622 2.780129 1.095608 6.253488 6.880265 6.656720 6.002285 4.698080 9.147965 9.046578 10.074918 8.233736 7.855052 9.428911 3.552754 2.434901 3.541849 0.000000 2.472932 7.007894 4.003539 5.776851 5.050231 8.108127 6.999543 2.628189 2.126400 3.519868 1.095343 5.224253 6.237807 5.909534 4.821572 4.499875 8.385344 8.042305 9.025373 6.805643 6.432090 8.057002 4.184514 3.737061 4.175353 1.882800 0.000000 2.5660878 0.4198373 0.3848285 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4494 LenP2D= 15209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.70D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.190226713444 -498.279583365889 -0.089356652445 -498.335229537219 -0.055646171329 -497.970472498402 0.364757038817 -498.446760112585 -0.476287614183 -498.474570294676 -0.027810182091 -498.476420211842 -0.001849917167 -498.476487295618 -0.000067083776 -498.476500825165 -0.000013529547 -498.476502352142 -0.000001526977 -498.476678237650 -0.000175885508 -498.476678448238 -0.000000210588 -498.476678399784 0.000000048455 -498.476678459154 -0.000000059370 -498.476678461494 -0.000000002340 -498.476678461590 -0.000000000096 -498.476678461619 -0.000000000029 -498.476678461615 0.000000000004 -498.476678462 18 4.966852132561e+02 -2.413270964627e+03 7.922061537435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15084768e-01 1.21247286e+00 3.50472268e-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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022953446 -0.051000195 -0.008269971 -0.009646954 0.004335241 -0.002356220 0.010485450 0.001201536 0.000302148 -0.000684492 0.006794676 -0.003812334 0.005148968 0.004715002 -0.005288379 -0.005806127 0.008875643 -0.000833314 -0.011928553 0.000528975 -0.010308448 0.019573585 0.046821850 0.006513564 0.000595438 0.000814087 0.000605999 -0.001035510 0.002318750 -0.004401062 0.008626032 -0.009607954 0.008406038 0.006600428 -0.011644218 0.005285237 -0.001324058 0.005693119 0.003450141 -0.007876006 0.003755144 -0.003314266 -0.002296188 -0.005712310 -0.001095534 0.004542909 0.002594086 0.002234049 0.002539430 0.004851859 0.003694512 0.001588097 -0.011466961 0.009397334 -0.005179405 -0.001465041 -0.002901235 0.006462116 -0.011878652 0.003772199 0.005214752 0.000630132 -0.003718375 -0.006146939 0.000375325 0.001959064 -0.002283305 0.009738180 0.002579717 0.004001192 -0.000628898 0.002827040 -0.001336265 0.004008723 -0.006689491 0.007529930 0.000911235 0.002005834 -0.004411078 -0.005559334 -0.000044246 0.051000195 0.010005221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.488757038304 -498.488887715164 -0.000130676860 -498.488885574677 0.000002140487 -498.488888338604 -0.000002763927 -498.488897718757 -0.000009380153 -498.488897836110 -0.000000117353 -498.488897813878 0.000000022232 -498.488897907218 -0.000000093340 -498.488897919166 -0.000000011948 -498.488897919880 -0.000000000714 -498.488897919940 -0.000000000060 -498.488897919935 0.000000000005 -498.488897920 12 4.959666478063e+02 -2.390204377047e+03 7.811685641364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O 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 -18.721496 -14.024285 -13.988149 -9.993896 -9.925920 -9.923564 -9.917930 -9.909146 -9.908097 -9.904591 -9.898336 -0.935209 -0.842082 -0.828543 -0.733747 -0.675230 -0.632408 -0.631440 -0.600752 -0.547610 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13251 0.85921 0.97149 0.85631 1.27213 1.05151 1.05532 0.43942 0.25193 0.39250 1.15939 0.83097 0.83230 0.72407 0.89652 1.01846 1.09532 0.07356 0.16982 0.28590 1.15917 0.83114 0.82325 0.71675 0.97551 0.98090 1.15121 0.14511 0.13132 0.46726 1.17437 0.81420 0.73562 0.61130 0.79719 0.93899 0.88330 0.01930 0.21485 0.13631 1.17431 0.81423 0.73358 0.62732 0.76271 0.97455 0.90030 0.03146 0.23901 0.12922 1.17431 0.81434 0.73481 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0.252825 0.310735 0.223060 0.189982 0.222844 0.193916 0.231696 0.219663 0.223994 0.243402 0.230869 0.221681 0.261485 0.00000 6.28476416e-02 1.37468330e+00 5.45293406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1597 3.4941 1.3860 3.7623 -59.2966 -69.0674 -70.2698 6.6984 0.2123 -0.0759 6.9147 -2.8561 -4.0586 6.6984 0.2123 -0.0759 29.8694 14.9160 2.2188 4.4275 -3.6735 17.7098 -1.0708 1.5625 4.6385 -6.6592 -2998.1500 -472.8796 -239.3421 12.6878 40.3715 -11.2637 -47.6520 10.9863 -40.7747 -610.3328 -610.6226 -116.0591 2.2030 4.0591 5.3663 0 -498.4888979 4.428E-9 2.987E-5 5.1409014,-2.1234537,-3.0174477,4.9800647,0.1578708,-0.0564647 C01 [X(C8H16N2O1)] 0.0628476 1.3746833 0.5452934 @ -0.000004726 0.000031069 0.000035747 -0.000020467 -0.000001857 0.000024525 0.000093651 -0.000050821 -0.000091495 -0.000021115 -0.000007825 0.000002719 0.000022344 0.000009827 0.000011201 0.000031938 -0.000048249 -0.000008768 0.000027660 0.000027615 0.000069985 -0.000007617 0.000018511 -0.000037192 -0.000067322 0.000018989 -0.000004506 0.000006721 -0.000025988 0.000073394 0.000046690 -0.000064964 0.000009718 -0.000027755 0.000015026 -0.000015828 0.000028364 -0.000018836 0.000010537 -0.000018202 0.000002888 0.000017054 0.000008620 0.000015533 0.000004211 -0.000037946 0.000010406 0.000034897 -0.000018703 0.000007101 -0.000011346 -0.000006505 0.000013871 -0.000023519 -0.000005483 0.000016680 -0.000000359 -0.000013376 0.000009950 -0.000015794 -0.000017828 -0.000001859 -0.000023151 -0.000004424 -0.000016002 -0.000036663 -0.000014004 -0.000039082 -0.000008756 0.000007296 0.000014274 -0.000048863 0.000027068 0.000038488 0.000008288 -0.000006953 0.000019956 -0.000002845 -0.000007926 0.000005297 0.000026806 140.09839999999997 AuxInfo=1/0/N:11,10,6,7,5,4,9,8,3,2,1/E:(3,4)/CRV:1.3,7.3,8.3,11.1/rA:27O1NNCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s3;s8;s9;s9;s4;s4;s5;s5;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000083121 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,6,7,5,4,9,8,3,2,1/E:(3,4)/CRV:1.3,7.3,8.3,11.1/rA:27O1NNCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s3;s8;s9;s9;s4;s4;s5;s5;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3033.inp" -scrdir="/scratch/" chk=000083121-Freq.chk nprocshared=8 mem=31GB #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 000083121 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 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000174 0.000056 0.074198 0.027975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.201348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.5802656895 142 328 142 43 43 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 27 27 27 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 0 140.09839999999997 AuxInfo=1/0/N:11,10,6,7,5,4,9,8,3,2,1/E:(3,4)/CRV:1.3,7.3,8.3,11.1/rA:27O1NNCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s3;s8;s9;s9;s4;s4;s5;s5;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669005 0.000000 2.323185 3.810278 0.000000 3.606395 1.480491 2.506957 0.000000 2.830810 2.506769 1.469997 1.549954 0.000000 5.898346 1.477426 4.936147 2.461569 3.800512 0.000000 4.589994 1.479425 4.447481 2.468383 3.129813 2.444411 0.000000 1.273094 4.690557 1.389969 3.399006 2.498127 5.846828 4.998430 0.000000 2.452925 6.061360 2.462367 4.672565 3.847986 7.102681 6.476190 1.516794 0.000000 3.807844 6.552881 2.881087 5.124680 4.343272 7.458691 7.250415 2.630191 1.520340 0.000000 2.835530 7.062842 3.685630 5.719712 4.952112 8.115654 7.276975 2.458369 1.359498 2.527869 0.000000 3.198034 2.171468 2.726999 1.118653 2.181546 2.926312 2.688505 3.187157 4.411014 5.067938 5.276630 0.000000 4.317467 2.104302 2.753953 1.107438 2.175142 2.537126 3.392469 3.821332 4.849845 4.987307 6.003648 1.792244 0.000000 3.778889 2.729327 2.118695 2.177419 1.104826 3.954830 3.521902 3.328109 4.530076 4.767521 5.717830 3.093342 2.509428 0.000000 2.411622 2.788012 2.075330 2.191311 1.102692 4.226688 2.852951 2.566823 4.051445 4.848192 4.943781 2.532970 3.093820 1.793247 0.000000 3.230340 4.316464 1.019946 2.998422 2.153459 5.275376 5.183974 2.091596 2.597947 2.428567 3.946190 3.342953 2.865122 2.427375 2.971805 0.000000 6.289881 2.123994 4.951155 2.691471 3.971027 1.104737 3.400210 6.014121 7.134474 7.262904 8.248733 3.311047 2.299159 3.964107 4.636908 5.074258 0.000000 5.974802 2.181557 5.284113 2.819277 4.315712 1.120034 2.789113 6.008485 7.203787 7.642103 8.105358 2.854693 2.903285 4.700944 4.685836 5.667778 1.800749 0.000000 6.727407 2.120107 5.844186 3.409828 4.583319 1.105121 2.668842 6.763995 8.080990 8.463881 9.084418 3.910252 3.567482 4.595513 4.876102 6.210138 1.787151 1.797411 0.000000 4.546170 2.174012 4.777927 2.814113 3.672893 2.779671 1.119310 5.096773 6.519011 7.410279 7.176335 2.574278 3.724696 4.301456 3.362323 5.564901 3.801973 2.658815 3.105124 0.000000 3.980892 2.133884 4.082323 2.711436 2.791688 3.404185 1.102545 4.507083 6.022351 6.897812 6.765537 2.946278 3.759815 3.194188 2.171637 4.920176 4.237003 3.813260 3.663812 1.795220 0.000000 5.630701 2.120317 5.442489 3.413763 4.051227 2.667283 1.104665 6.054831 7.542909 8.282702 8.353043 3.736979 4.210293 4.232982 3.764377 6.133044 3.660080 3.108948 2.412758 1.801826 1.783301 0.000000 4.159336 6.168584 2.868416 4.717796 4.231824 6.892753 7.024807 2.948093 2.190255 1.108493 3.264746 4.666766 4.378317 4.655520 4.928863 2.235419 6.591726 7.028655 7.934810 7.158938 6.838473 8.047682 0.000000 4.617251 7.627441 3.969967 6.183708 5.436911 8.496585 8.303556 3.552006 2.170200 1.102627 2.645215 6.053000 6.016118 5.862891 5.897661 3.521034 8.280024 8.625699 9.519681 8.408244 7.942956 9.349445 1.779209 0.000000 4.148006 6.577803 2.881858 5.244410 4.244631 7.555833 7.322048 2.947744 2.186979 1.107949 3.256263 5.408503 5.100953 4.425655 4.769219 2.286108 7.313055 7.895238 8.495853 7.641744 6.900200 8.290767 1.791933 1.780962 0.000000 3.930751 8.077115 4.604747 6.695518 5.946702 9.079741 8.347992 3.482749 2.149621 2.780129 1.095608 6.253489 6.880265 6.656720 6.002284 4.698081 9.147965 9.046578 10.074918 8.233736 7.855051 9.428912 3.552754 2.434900 3.541849 0.000000 2.472932 7.007893 4.003539 5.776851 5.050232 8.108127 6.999543 2.628189 2.126400 3.519868 1.095344 5.224253 6.237807 5.909534 4.821571 4.499875 8.385344 8.042304 9.025373 6.805643 6.432089 8.057002 4.184515 3.737062 4.175353 1.882801 0.000000 C8H16N2O 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 0 140.09839999999997 AuxInfo=1/0/N:11,10,6,7,5,4,9,8,3,2,1/E:(3,4)/CRV:1.3,7.3,8.3,11.1/rA:27O1NNCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s3;s8;s9;s9;s4;s4;s5;s5;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5660884 0.4198372 0.3848285 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= 4851 NPrTT= 24150 LenC2= 4494 LenP2D= 15209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.70D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.213715485843 -498.290068585534 -0.076353099691 -498.322473602794 -0.032405017260 -498.046628613655 0.275844989139 -498.470691221272 -0.424062607617 -498.485421247399 -0.014730026127 -498.488676641801 -0.003255394402 -498.488862433955 -0.000185792155 -498.488876611729 -0.000014177774 -498.488878668863 -0.000002057134 -498.488920036501 -0.000041367637 -498.488920091945 -0.000000055445 -498.488920078586 0.000000013360 -498.488920157099 -0.000000078513 -498.488920160177 -0.000000003078 -498.488920160429 -0.000000000252 -498.488920160454 -0.000000000025 -498.488920160469 -0.000000000015 -498.488920160 18 4.959665267736e+02 -2.390204281024e+03 7.811685684008e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016732. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.63D+02 8.67D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 7.40D+01 2.74D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 8.35D-02 4.10D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 3.12D-05 6.97D-04. 35 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 2.52D-09 6.63D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 2.22D-13 4.92D-08. 1 vectors produced by pass 6 Test12= 5.07D-15 1.19D-09 XBig12= 1.15D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.558 8.375 103.775 -9.483 -5.901 75.798 196.772 26.184 199.091 -25.207 -22.425 123.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631.200S 2017-06-12T15:39:58.000+02:00 -18.72149 -14.02429 -13.98814 -9.99390 -9.92592 -9.92357 -9.91793 -9.90915 -9.90810 -9.90459 -9.89834 -0.93521 -0.84208 -0.82854 -0.73375 -0.67523 -0.63241 -0.63144 -0.60075 -0.54761 -0.51995 -0.51125 -0.44857 -0.42907 -0.42063 -0.41086 -0.39450 -0.38868 -0.37983 -0.36903 -0.35468 -0.35258 -0.34124 -0.33914 -0.32526 -0.32039 -0.31629 -0.31223 -0.29581 -0.23061 -0.21136 -0.19651 -0.15887 -0.06603 0.04167 0.04789 0.07437 0.09624 0.10558 0.10732 0.11991 0.12147 0.12816 0.13306 0.14247 0.14849 0.15337 0.15497 0.16398 0.16749 0.18660 0.18829 0.19521 0.20180 0.20841 0.20999 0.22805 0.23314 0.23976 0.25728 0.26713 0.26766 0.28178 0.29398 0.30659 0.31621 0.32610 0.33212 0.34650 0.35037 0.35527 0.37055 0.37804 0.38752 0.39463 0.40309 0.42270 0.44421 0.46053 0.47134 0.48909 0.51088 0.53886 0.55076 0.59415 0.59807 0.61715 0.66298 0.70881 0.77761 0.78048 0.80858 0.83404 0.84455 0.85710 0.87154 0.91119 0.92729 0.93453 0.94339 0.96280 1.01088 1.01959 1.02841 1.05241 1.06697 1.07324 1.09645 1.11043 1.12652 1.13291 1.17627 1.19789 1.22486 1.23226 1.28441 1.32428 1.32825 1.43189 1.53955 1.71075 22.33973 22.50578 22.55879 22.56792 22.59659 22.61325 22.63899 22.69548 31.50093 31.52247 41.57468 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.282315 -0.086350 -0.381712 -0.325454 -0.386551 -0.616129 -0.613460 0.125427 0.375513 -0.821675 -0.652029 0.215395 0.193626 0.229533 0.252783 0.310761 0.223061 0.189986 0.222841 0.193931 0.231717 0.219667 0.224000 0.243407 0.230871 0.221693 0.261462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.282315 -0.086350 -0.070951 0.083568 0.095766 0.019759 0.031855 0.125427 0.375513 -0.123397 -0.168874 0.00000 6.72944083e-02 -1.47412233e+00 -1.15397720e-01 1.39557589e+02 8.37508172e+00 1.03774826e+02 -9.48334355e+00 -5.90065864e+00 7.57976956e+01 -7.2159 -4.0659 0.0002 0.0006 0.0007 10.3240 21.3146 29.4093 54.9114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1094 29.2268 54.8935 61.9648 89.8003 186.5848 207.4540 210.7922 222.7172 243.9324 270.7492 341.5374 343.9152 378.3691 394.5355 426.1293 446.2394 521.5679 538.4976 580.5622 648.7352 756.2609 789.2198 820.5941 844.9223 936.3269 987.1271 996.3975 1017.9573 1035.2684 1045.8484 1047.8814 1063.1086 1081.6088 1091.2534 1139.7549 1174.4095 1202.4509 1252.8841 1267.5130 1288.3025 1303.8696 1332.5298 1376.2778 1388.3198 1409.6120 1422.0909 1442.5729 1446.6315 1460.9674 1467.0675 1475.0151 1476.0533 1476.4644 1480.2414 1486.0708 1495.5814 1584.1000 1661.0780 2852.6747 2865.2382 2880.4377 2961.8382 3013.8460 3016.9320 3018.8155 3032.3909 3035.8527 3075.3741 3088.3293 3088.4979 3094.1232 3100.3016 3213.9223 3565.7855 3.7709 2.7326 3.9413 4.1012 2.1168 2.7642 1.7766 1.1353 1.0881 1.4579 2.6960 2.8632 2.9933 2.8000 2.6505 2.9458 2.8226 2.2862 1.5251 3.2498 1.5437 1.5481 2.0523 4.1288 2.3358 1.8974 1.3179 1.3970 2.8768 1.5922 2.8736 1.5547 2.2219 2.1096 1.3143 1.4988 1.7236 2.6899 1.6567 2.4163 2.6552 1.1755 1.3902 1.3143 1.1667 1.2372 1.1419 1.1375 1.1500 1.0602 1.0603 1.2212 1.0551 1.0672 1.0835 1.0548 1.4162 6.7109 5.4623 1.0570 1.0601 1.0653 1.0386 1.0893 1.0726 1.0605 1.0740 1.0978 1.1010 1.0995 1.0997 1.1012 1.0617 1.1154 1.0773 0.0010 0.0014 0.0070 0.0093 0.0101 0.0567 0.0450 0.0297 0.0318 0.0511 0.1164 0.1968 0.2086 0.2362 0.2431 0.3152 0.3312 0.3664 0.2606 0.6454 0.3828 0.5217 0.7532 1.6381 0.9825 0.9801 0.7566 0.8172 1.7564 1.0054 1.8519 1.0058 1.4795 1.4541 0.9222 1.1472 1.4007 2.2915 1.5322 2.2872 2.5965 1.1775 1.4544 1.4667 1.3249 1.4484 1.3607 1.3947 1.4180 1.3333 1.3446 1.5654 1.3544 1.3707 1.3988 1.3724 1.8663 9.9220 8.8799 5.0680 5.1278 5.2075 5.3682 5.8297 5.7518 5.6944 5.8185 5.9612 6.1355 6.1787 6.1804 6.2112 6.0123 6.7879 8.0701 1.9856 2.2266 1.7739 5.8780 0.5395 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