Gaussian 09 GINC-KIMIK2029 CBGUSER 000193577 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 126.0471 0 1 AuxInfo=1/0/N:8,6,7,9,5,2,1,3,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s6;s7;s8;s8;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26443.inp" -scrdir="/scratch/" chk=000193577.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 000193577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 6 16 8 17 9 18 9 7 14 15 7 8 10 9 11 12 13 1.432 0.9802 1.4301 0.9791 1.3754 0.9958 1.2043 1.4803 1.0168 1.0236 1.5553 1.5418 1.1152 1.5262 1.1283 1.1048 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 7 7 14 1 1 1 7 7 8 5 5 5 6 6 9 2 2 2 6 6 12 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 17 18 14 15 15 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 4 7 7 111.5599 110.7676 112.9014 110.5688 110.9791 107.0932 111.5125 103.7645 108.1661 113.5977 109.0649 110.5385 114.3668 106.6289 107.9878 110.2565 109.1098 108.3003 108.3045 111.7476 103.9762 110.8022 112.9335 108.9217 120.8413 108.6765 130.4704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 18 18 14 14 14 15 15 15 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 5 5 6 6 11 11 1 1 1 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 8 8 8 9 9 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 7 8 10 6 12 13 4 7 6 9 11 6 9 11 5 9 11 5 9 11 5 9 11 2 12 13 2 12 13 2 12 13 3 4 3 4 3 4 42.8124 165.4666 -77.1116 -84.2162 38.1072 155.4336 1.8768 -179.2497 63.4661 -174.3973 -58.1967 -55.227 66.9096 -176.8898 173.8605 53.727 -65.0945 57.0352 -63.0984 178.0801 -66.7471 173.1193 54.2978 153.2368 30.3381 -92.1689 -85.4972 151.604 29.097 37.4797 -85.419 152.074 125.6998 -55.5717 -109.6063 69.1223 9.7083 -171.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2548 LenP2D= 9363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.88D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00253 0.00568 0.00747 0.01032 0.01623 0.02011 0.03028 0.03961 0.04516 0.04650 0.05101 0.05438 0.05977 0.06014 0.06537 0.07552 0.11740 0.13745 0.15402 0.15695 0.15739 0.16414 0.17026 0.18270 0.20108 0.21755 0.22519 0.25106 0.26077 0.27151 0.28071 0.31045 0.32060 0.32364 0.33016 0.33495 0.36737 0.38811 0.42105 0.42822 0.44306 0.45594 0.48371 0.48644 0.51640 0.51769 0.90268 RFO step: Lambda=-1.55731993D-07. 1 2 3 0.00140498 0.00000187 0.00000000 0.00000180 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.76676 1.88365 2.79222 1.87205 2.68621 1.88177 2.35046 2.76177 1.94175 1.93571 2.95929 2.92620 2.08626 2.92718 2.09624 2.09334 2.08565 1.87676 1.89853 1.92034 1.95549 1.98899 1.96864 1.95883 1.90799 1.83549 1.99604 1.83998 1.91731 1.93358 1.97503 1.90663 1.96441 1.83161 1.84385 1.97441 1.94338 1.82553 1.88863 1.93812 1.89232 2.11249 1.95224 2.21813 -0.90742 1.32648 -2.89899 -1.19052 0.94096 2.98118 0.00783 -3.10798 -1.05979 1.16526 -3.06914 2.96159 -1.09654 0.95224 -2.85482 1.19751 -0.79909 1.24194 -0.98891 -2.98551 -0.86600 -3.09685 1.18973 3.04686 0.88505 -1.18988 -1.02339 3.09799 1.02306 1.04114 -1.12066 3.08760 -2.97943 0.18986 -0.77063 2.39866 1.21852 -1.89537 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00015 -0.00007 -0.00005 0.00000 -0.00002 0.00001 0.00015 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00006 -0.00004 -0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00012 0.00007 0.00002 0.00001 0.00016 -0.00010 -0.00006 0.00018 0.00005 -0.00015 0.00008 0.00014 -0.00015 0.00001 0.00005 -0.00015 -0.00008 -0.00012 0.00003 -0.00004 0.00010 0.00014 0.00003 -0.00004 -0.00011 -0.00004 0.00013 0.00002 -0.00001 -0.00006 0.00008 -0.00020 -0.00001 -0.00020 0.00303 0.00298 0.00292 0.00006 -0.00012 -0.00131 -0.00152 -0.00140 -0.00131 -0.00152 -0.00140 0.00018 0.00044 0.00023 -0.00008 0.00018 -0.00003 0.00007 0.00033 0.00012 -0.00066 -0.00060 -0.00069 -0.00043 -0.00037 -0.00046 -0.00047 -0.00041 -0.00050 -0.00087 -0.00106 -0.00111 -0.00130 -0.00093 -0.00112 0.00007 0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00029 -0.00012 -0.00006 -0.00010 -0.00006 0.00007 0.00054 -0.00019 0.00002 -0.00004 -0.00021 0.00000 0.00010 0.00012 0.00019 0.00018 -0.00018 0.00017 -0.00015 0.00024 0.00006 -0.00018 0.00035 -0.00018 0.00001 -0.00041 0.00002 0.00023 -0.00016 0.00014 0.00003 -0.00008 0.00009 0.00000 0.00012 -0.00005 -0.00005 0.00066 0.00097 0.00076 0.00036 0.00024 0.00032 -0.00024 -0.00060 -0.00045 -0.00085 -0.00067 -0.00098 -0.00138 -0.00120 -0.00027 0.00001 -0.00008 -0.00055 -0.00027 -0.00036 -0.00050 -0.00022 -0.00031 0.00007 0.00006 0.00006 0.00015 0.00015 0.00015 0.00025 0.00024 0.00024 -0.00143 -0.00182 -0.00145 -0.00183 -0.00149 -0.00188 0.00009 -0.00002 -0.00002 0.00006 -0.00004 0.00000 -0.00007 -0.00033 -0.00017 -0.00009 -0.00010 -0.00005 0.00006 0.00042 -0.00013 0.00003 -0.00002 -0.00004 -0.00010 0.00004 0.00031 0.00024 0.00003 -0.00010 0.00031 -0.00030 0.00025 0.00010 -0.00033 0.00027 -0.00030 0.00003 -0.00045 0.00012 0.00038 -0.00014 0.00010 -0.00008 -0.00012 0.00023 0.00002 0.00011 -0.00012 0.00002 0.00046 0.00096 0.00056 0.00339 0.00321 0.00325 -0.00018 -0.00072 -0.00175 -0.00238 -0.00207 -0.00229 -0.00291 -0.00260 -0.00009 0.00045 0.00015 -0.00064 -0.00009 -0.00039 -0.00044 0.00011 -0.00019 -0.00059 -0.00054 -0.00062 -0.00027 -0.00022 -0.00031 -0.00022 -0.00017 -0.00025 -0.00230 -0.00287 -0.00256 -0.00313 -0.00242 -0.00299 2.76685 1.88363 2.79220 1.87211 2.68617 1.88177 2.35040 2.76144 1.94158 1.93562 2.95919 2.92614 2.08632 2.92760 2.09611 2.09338 2.08562 1.87672 1.89843 1.92038 1.95579 1.98922 1.96867 1.95873 1.90830 1.83519 1.99628 1.84008 1.91698 1.93385 1.97473 1.90667 1.96396 1.83173 1.84422 1.97428 1.94348 1.82546 1.88851 1.93835 1.89234 2.11260 1.95212 2.21815 -0.90696 1.32744 -2.89843 -1.18713 0.94417 2.98443 0.00764 -3.10870 -1.06154 1.16289 -3.07121 2.95931 -1.09945 0.94964 -2.85491 1.19797 -0.79894 1.24131 -0.98900 -2.98591 -0.86644 -3.09675 1.18953 3.04627 0.88451 -1.19050 -1.02366 3.09777 1.02276 1.04093 -1.12083 3.08735 -2.98173 0.18698 -0.77319 2.39553 1.21610 -1.89837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000031 0.005072 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.975942e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 6 16 8 17 9 18 9 7 14 15 7 8 10 9 11 12 13 1.4641 0.9968 1.4776 0.9906 1.4215 0.9958 1.2438 1.4615 1.0275 1.0243 1.566 1.5485 1.104 1.549 1.1093 1.1077 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 8 9 7 7 14 1 1 1 7 7 8 5 5 5 6 6 9 2 2 2 6 6 12 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 17 18 14 15 15 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 4 7 7 107.5305 108.7776 110.0271 112.0413 113.9605 112.7945 112.2325 109.3198 105.1659 114.3644 105.4232 109.8537 110.7859 113.1607 109.2421 112.5521 104.9434 105.6447 113.1255 111.3474 104.5954 108.2106 111.0461 108.4221 121.0367 111.8548 127.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 16 17 17 17 18 18 14 14 14 15 15 15 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 5 5 6 6 11 1 1 1 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 8 8 8 9 9 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 7 8 10 6 12 13 4 7 6 9 11 6 9 11 5 9 11 5 9 11 5 9 11 2 12 13 2 12 13 2 12 13 3 4 3 4 3 -51.9914 76.0019 -166.1001 -68.2118 53.9128 170.8093 0.4485 -178.0742 -60.7213 66.7646 -175.8488 169.6869 -62.8273 54.5593 -163.5692 68.6125 -45.7845 71.1581 -56.6603 -171.0572 -49.6184 -177.4367 68.1663 174.572 50.7097 -68.1748 -58.6359 177.5019 58.6173 59.6531 -64.2091 176.9063 -170.709 10.8779 -44.1537 137.4331 69.8162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,2,1,3,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s6;s7;s8;s8;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.547788 0.000000 3.301701 5.263477 0.000000 3.544876 4.066979 2.245088 0.000000 3.795712 3.089334 3.402867 2.973696 0.000000 1.431972 2.409833 3.373092 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1.461468 1.565990 0.000000 2.457948 1.477580 3.346217 3.942794 3.166833 1.548476 2.617409 0.000000 3.136104 3.656024 1.421481 1.243812 2.513174 2.590820 1.548996 3.106733 0.000000 2.051382 2.787045 3.911959 4.528281 2.602180 1.104003 2.142595 2.185813 3.498777 0.000000 2.597769 4.115111 2.749663 3.090669 2.105931 2.139793 1.109280 3.511341 2.134626 2.456958 0.000000 2.614342 2.145229 4.082533 4.998245 4.139952 2.167258 3.549178 1.107750 4.096533 2.527014 4.294072 0.000000 2.795149 2.055049 2.804697 3.474018 3.588763 2.200764 2.877177 1.103677 2.770419 3.107513 3.809319 1.793859 0.000000 4.139900 2.215018 4.049186 3.011886 1.027528 2.731334 2.078173 2.863168 2.810440 2.909545 2.981533 3.859811 3.245327 0.000000 4.559900 3.853410 4.145293 2.873374 1.024332 3.411266 2.097869 4.139138 2.805441 3.525680 2.422258 5.142012 4.436994 1.708984 0.000000 0.996787 4.111405 1.928344 3.909967 4.024113 2.004090 2.619671 2.747721 2.709603 2.867168 2.727501 3.047131 2.681235 4.374649 4.709940 0.000000 4.050766 0.990645 5.059654 4.905410 3.127261 2.774582 3.480614 2.026567 4.354599 2.632393 4.376499 2.375487 2.881340 2.495608 4.065867 4.578067 0.000000 3.664704 4.987457 0.995791 2.407332 4.494422 3.825794 3.332011 4.087455 1.995426 4.882177 3.627536 4.812015 3.346595 4.707857 4.770189 2.777199 5.801845 0.000000 1.8135642 1.3881081 1.0804425 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2554 LenP2D= 9392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.56D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -512.594131794636 -512.673687948266 -0.079556153630 -512.761157437085 -0.087469488818 -512.094091540130 0.667065896955 -512.753515813904 -0.659424273774 -512.833351330624 -0.079835516720 -512.834988683362 -0.001637352738 -512.835109692011 -0.000121008649 -512.835122002133 -0.000012310122 -512.835122852071 -0.000000849939 -512.835148411693 -0.000025559622 -512.835148486884 -0.000000075190 -512.835148485328 0.000000001556 -512.835148532682 -0.000000047354 -512.835148538165 -0.000000005483 -512.835148538297 -0.000000000133 -512.835148538308 -0.000000000011 -512.835148538296 0.000000000013 -512.835148538 18 5.110727190948e+02 -2.203742192337e+03 6.803726152947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333328. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46238218e-01 -6.74986281e-01 -1.00333076e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001751006 -0.025185358 0.008879052 0.012823766 0.028824554 -0.000101112 -0.018019167 -0.018685311 -0.015261437 0.009248457 0.030710995 0.062665999 -0.000048792 -0.002897891 0.001288802 0.002748159 0.000140151 0.004055086 -0.001559536 0.008049423 -0.009576900 -0.008409178 0.000559530 0.004761162 -0.002631760 -0.023794429 -0.052578645 -0.000402865 0.007637562 0.001400613 0.004311055 0.004079841 0.013072362 -0.002865913 -0.004794782 -0.001842592 0.000843670 -0.007982675 -0.005104702 0.002729572 0.003706780 -0.011040696 -0.000686195 0.002730880 0.007006652 -0.006006227 -0.004470523 -0.005589496 0.006749001 -0.000915106 -0.003972472 0.002926959 0.002286360 0.001938325 0.062665999 0.014880459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.855941495858 -512.855970141288 -0.000028645430 -512.855970162477 -0.000000021188 -512.855970391036 -0.000000228560 -512.855970436419 -0.000000045383 -512.855970457731 -0.000000021311 -512.855970458096 -0.000000000366 -512.855970458131 -0.000000000035 -512.855970458125 0.000000000006 -512.855970458 9 5.106083863003e+02 -2.197461698736e+03 6.774196106531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333097. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.833954 -18.788059 -18.775987 -18.757386 -13.981197 -10.051455 -9.964146 -9.962348 -9.953544 -1.034349 -0.957819 -0.942616 -0.928081 -0.819844 -0.694475 -0.650330 -0.590024 -0.545489 -0.485876 -0.470289 -0.454561 -0.441588 -0.421405 -0.414288 -0.406176 -0.389009 -0.373750 -0.346917 -0.340726 -0.305064 -0.300393 -0.273652 -0.254494 -0.246197 -0.218926 -0.193194 -0.070463 0.008747 0.021060 0.063608 0.089026 0.104669 0.115455 0.125299 0.137047 0.140263 0.155556 0.161726 0.176390 0.195681 0.197493 0.213795 0.226840 0.253441 0.284761 0.299995 0.340905 0.358918 0.363509 0.375844 0.390384 0.411146 0.423742 0.432534 0.472930 0.495034 0.502209 0.553432 0.603517 0.609784 0.626250 0.630933 0.649286 0.701454 0.744430 0.759463 0.800779 0.806712 0.823726 0.840852 0.844559 0.886117 0.938883 0.947839 0.978337 1.015533 1.019473 1.056539 1.078537 1.117294 1.141296 1.160310 1.205492 1.319736 1.408151 1.551434 1.644187 1.672052 1.723382 22.360684 22.490613 22.574160 22.624267 31.479260 41.429589 41.459188 41.507846 41.522645 29.116514 29.116873 29.119117 29.118147 22.048986 15.957227 15.959605 15.958277 15.959053 2.513043 2.838674 2.494684 2.574267 1.822443 1.796172 1.709768 1.682133 1.757045 1.239521 1.593711 1.906183 1.860096 1.495963 1.600389 1.757046 1.608674 2.067783 1.682072 1.532587 2.158700 2.369439 2.134848 2.404224 2.295541 2.241058 1.814329 2.287789 1.713042 1.599798 1.506992 1.707150 1.783399 1.735060 1.700128 1.894409 1.772435 1.542532 2.024343 1.674846 1.714028 1.629584 1.747065 1.912294 1.690781 1.533547 1.616694 1.948079 1.689354 2.165544 2.023485 2.052728 1.611650 1.951842 2.037900 2.852227 2.390481 2.002793 2.267249 2.802434 2.336231 2.315201 2.456902 2.519737 2.374486 2.603070 2.627853 2.773931 2.782894 2.849175 2.963431 2.893327 2.770012 3.075203 2.854285 3.054790 3.005969 2.983848 2.910821 2.695069 2.662085 2.788696 3.000121 3.054610 2.992848 3.472286 4.786269 4.765164 5.095201 4.909938 57.409286 57.406438 57.395272 57.375788 80.073217 105.854720 105.851925 105.843495 105.847097 5.106083863003D+02 PT1596.700S 2017-10-22T09:51:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C H H H H H H H H H -0.443925 -0.442404 -0.421329 -0.200977 -0.534411 -0.043409 -0.309221 -0.427384 0.206243 0.209574 0.261015 0.239249 0.261751 0.269341 0.307306 0.348488 0.344232 0.375860 0.00000 -10.05146 -9.96415 -9.96235 -9.95354 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|11 H 1S|2S|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 1.13234 0.85948 0.94394 0.91393 1.19788 1.00539 1.23876 0.40011 0.30439 0.44964 1.13236 0.85951 0.94644 0.90922 1.18601 1.04074 1.20703 0.39642 0.32746 0.43923 1.13235 0.85943 0.94682 0.89198 1.18978 1.09691 1.16274 0.44790 0.33841 0.40818 1.13256 0.85912 0.98140 0.84205 1.07782 1.17922 1.11460 0.33213 0.33941 0.34498 1.15928 0.83118 0.82967 0.77669 1.05842 0.89048 1.13948 0.32357 0.15270 0.41544 1.17449 0.81404 0.74597 0.55383 0.87774 0.72069 0.93450 0.09714 0.05517 0.14867 1.17436 0.81409 0.73336 0.59536 0.87216 0.83455 0.89284 0.10830 0.02837 0.14804 1.17445 0.81419 0.74524 0.62962 0.92883 0.72662 0.92241 0.20888 0.07686 0.14389 1.17479 0.81381 0.81618 0.27545 0.80367 0.76596 0.82149 0.14824 0.08226 0.13513 0.51526 0.23125 0.50759 0.21661 0.51269 0.25873 0.51610 0.26072 0.48849 0.20785 0.50061 0.21706 0.47212 0.15715 0.48751 0.16408 0.46704 0.14252 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C H H H H H H H H H -0.445868 -0.444420 -0.474500 -0.203286 -0.576918 -0.122231 -0.201435 -0.370976 0.163017 0.253492 0.275803 0.228579 0.223171 0.303655 0.282326 0.370732 0.348419 0.390442 0.00000 -1.65495413e-01 -2.61698123e-01 1.30197445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4206 -0.6652 0.3309 0.8538 -47.9083 -57.2615 -56.6633 6.3155 -0.7336 -8.9046 6.0360 -3.3171 -2.7189 6.3155 -0.7336 -8.9046 27.6619 -0.6227 32.0427 -4.3736 -13.1075 0.3511 -8.9025 -11.3741 15.3374 5.6149 -616.2289 -463.1029 -289.9225 61.1997 -5.6735 23.8478 -33.8506 17.9788 -7.2178 -187.8407 -155.7787 -148.6031 -41.4973 15.8397 3.1006 0 -512.8559705 7.904E-9 5.922E-5 4.4876401,-2.4662013,-2.0214387,4.695441,-0.5454376,-6.6203457 C01 [X(C4H9N1O4)] -0.1654954 -0.2616981 0.1301974 @ 0.000020382 -0.000012729 -0.000054535 -0.000019660 0.000008699 -0.000012406 -0.000021187 0.000013693 -0.000001652 0.000041744 -0.000034077 -0.000007112 -0.000101166 -0.000076421 0.000122572 -0.000052932 0.000020895 0.000117017 0.000160754 0.000103034 -0.000222824 0.000033120 0.000017914 -0.000003616 -0.000122815 0.000019471 0.000138707 0.000025780 -0.000020177 -0.000005850 0.000016206 0.000005953 0.000011680 -0.000002193 -0.000005469 -0.000004688 0.000009578 0.000006433 -0.000005556 -0.000039887 -0.000026010 -0.000062588 0.000038318 -0.000028062 -0.000007592 -0.000002645 -0.000002442 0.000006717 -0.000002710 0.000019226 -0.000013375 0.000019311 -0.000009933 0.000005100 126.0471 AuxInfo=1/0/N:8,6,7,9,5,2,1,3,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s6;s7;s8;s8;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000193577 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0471 0 1 AuxInfo=1/0/N:8,6,7,9,5,2,1,3,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s6;s7;s8;s8;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27567.inp" -scrdir="/scratch/" chk=000193577-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 000193577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 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 (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| 0.000375 0.000095 0.008289 0.002749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.369656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.5777327112 108 252 108 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,2,1,3,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s6;s7;s8;s8;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.784476 0.000000 2.736360 4.332486 0.000000 4.367294 4.139163 2.321820 0.000000 3.770690 2.931973 3.752768 2.903581 0.000000 1.464107 2.525516 2.875750 3.687525 2.492506 0.000000 2.516139 3.092454 2.461567 2.504045 1.461468 1.565990 0.000000 2.457949 1.477580 3.346217 3.942795 3.166832 1.548476 2.617409 0.000000 3.136104 3.656024 1.421481 1.243812 2.513173 2.590820 1.548996 3.106733 0.000000 2.051382 2.787045 3.911958 4.528281 2.602179 1.104002 2.142594 2.185812 3.498776 0.000000 2.597769 4.115111 2.749663 3.090669 2.105931 2.139793 1.109281 3.511342 2.134626 2.456958 0.000000 2.614342 2.145229 4.082533 4.998245 4.139951 2.167258 3.549178 1.107750 4.096533 2.527014 4.294072 0.000000 2.795149 2.055050 2.804697 3.474018 3.588764 2.200764 2.877177 1.103678 2.770419 3.107513 3.809319 1.793859 0.000000 4.139900 2.215018 4.049186 3.011887 1.027527 2.731334 2.078172 2.863167 2.810440 2.909545 2.981533 3.859810 3.245327 0.000000 4.559900 3.853409 4.145293 2.873375 1.024332 3.411266 2.097869 4.139138 2.805440 3.525680 2.422259 5.142012 4.436994 1.708984 0.000000 0.996787 4.111404 1.928344 3.909966 4.024113 2.004090 2.619671 2.747721 2.709603 2.867168 2.727501 3.047131 2.681235 4.374648 4.709940 0.000000 4.050767 0.990646 5.059654 4.905411 3.127261 2.774582 3.480614 2.026567 4.354599 2.632393 4.376499 2.375487 2.881340 2.495608 4.065866 4.578067 0.000000 3.664704 4.987457 0.995792 2.407332 4.494422 3.825795 3.332011 4.087456 1.995426 4.882176 3.627537 4.812016 3.346596 4.707857 4.770189 2.777199 5.801845 0.000000 C4H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,2,1,3,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s5s6;s2s6;s3s4s7;s6;s7;s8;s8;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 1.8135645 1.3881080 1.0804425 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= 2628 NPrTT= 13419 LenC2= 2554 LenP2D= 9392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.56D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -512.616898217353 -512.687915685961 -0.071017468607 -512.746764052935 -0.058848366974 -512.201426254754 0.545337798181 -512.805774148473 -0.604347893719 -512.851134941651 -0.045360793179 -512.855485276253 -0.004350334602 -512.855912903310 -0.000427627057 -512.855924795371 -0.000011892061 -512.855926253833 -0.000001458462 -512.855996431821 -0.000070177989 -512.855996500677 -0.000000068855 -512.855996486340 0.000000014337 -512.855996518528 -0.000000032188 -512.855996523668 -0.000000005140 -512.855996523779 -0.000000000111 -512.855996523778 0.000000000001 -512.855996523773 0.000000000006 -512.855996524 18 5.106082346349e+02 -2.197461476419e+03 6.774195125491e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18333277. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18328513. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.55D-15 1.75D-09 XBig12= 8.73D+01 4.67D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.55D-15 1.75D-09 XBig12= 1.78D+01 1.05D+00. 54 vectors produced by pass 2 Test12= 4.55D-15 1.75D-09 XBig12= 4.37D-02 3.36D-02. 54 vectors produced by pass 3 Test12= 4.55D-15 1.75D-09 XBig12= 2.27D-05 5.78D-04. 33 vectors produced by pass 4 Test12= 4.55D-15 1.75D-09 XBig12= 1.70D-09 7.71D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.75D-09 XBig12= 1.33D-13 4.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.910 0.132 69.962 6.000 -2.696 53.986 98.303 5.394 130.494 14.811 2.755 85.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT405.900S 2017-10-22T09:52:58.000+02:00 -18.83396 -18.78806 -18.77599 -18.75738 -13.98120 -10.05146 -9.96414 -9.96236 -9.95355 -1.03435 -0.95782 -0.94262 -0.92808 -0.81984 -0.69448 -0.65033 -0.59003 -0.54549 -0.48588 -0.47029 -0.45456 -0.44158 -0.42141 -0.41429 -0.40618 -0.38901 -0.37375 -0.34692 -0.34072 -0.30507 -0.30040 -0.27365 -0.25449 -0.24620 -0.21893 -0.19320 -0.07047 0.00875 0.02105 0.06361 0.08903 0.10467 0.11545 0.12530 0.13705 0.14026 0.15555 0.16173 0.17638 0.19568 0.19749 0.21377 0.22684 0.25344 0.28474 0.29997 0.34090 0.35893 0.36351 0.37586 0.39037 0.41107 0.42374 0.43254 0.47293 0.49505 0.50221 0.55343 0.60352 0.60976 0.62626 0.63093 0.64929 0.70145 0.74443 0.75946 0.80077 0.80670 0.82370 0.84085 0.84456 0.88612 0.93889 0.94784 0.97833 1.01552 1.01944 1.05654 1.07854 1.11729 1.14130 1.16030 1.20549 1.31976 1.40813 1.55142 1.64418 1.67205 1.72339 22.36068 22.49061 22.57415 22.62426 31.47926 41.42958 41.45918 41.50784 41.52265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C H H H H H H H H H -0.445914 -0.444375 -0.474516 -0.203256 -0.576842 -0.121942 -0.201588 -0.371107 0.162965 0.253470 0.275795 0.228555 0.223181 0.303656 0.282321 0.370724 0.348424 0.390451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O N C C C C -0.075191 -0.095951 -0.084065 -0.203256 0.009134 0.131528 0.074207 0.080628 0.162965 0.00000 -1.86790881e-01 2.51127287e-01 -1.22069939e-01 6.59098468e+01 1.31727329e-01 6.99620984e+01 6.00025569e+00 -2.69585391e+00 5.39862516e+01 -14.2492 -0.0005 0.0011 0.0013 13.5451 19.1033 49.5193 67.8070 153.1476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3935 67.7567 153.1403 196.2378 227.4493 238.2381 275.4578 309.3514 343.5699 412.1711 447.5584 464.8379 508.6446 532.0500 582.5351 616.5508 665.0663 729.0206 791.4479 874.0723 948.4565 979.2517 1009.0199 1024.4880 1065.0004 1127.4146 1163.0043 1202.9315 1214.1323 1251.7411 1294.1653 1315.9521 1342.2420 1357.0013 1374.7320 1394.2003 1471.9323 1635.0371 1676.6140 2992.3522 2997.5978 3051.3505 3082.0279 3437.5631 3459.2285 3499.4864 3565.2070 3573.3218 10.4056 5.1285 2.3663 4.5103 2.7322 1.5556 4.4271 3.6655 5.6376 1.6468 2.2529 2.6616 4.1431 1.1299 3.5520 1.3951 3.2486 1.4197 3.5013 2.5281 3.7836 3.8216 3.0405 2.0942 2.2797 1.1696 2.1950 1.4887 1.8080 1.3805 1.3805 1.3177 1.2509 1.3992 1.2658 1.1742 1.0811 1.0863 9.2168 1.0800 1.0647 1.0879 1.1017 1.0468 1.0655 1.0642 1.0662 1.0965 0.0150 0.0139 0.0327 0.1023 0.0833 0.0520 0.1979 0.2067 0.3921 0.1648 0.2659 0.3388 0.6315 0.1885 0.7102 0.3125 0.8466 0.4445 1.2922 1.1380 2.0053 2.1592 1.8239 1.2950 1.5235 0.8759 1.7492 1.2692 1.5703 1.2745 1.3623 1.3445 1.3278 1.5181 1.4095 1.3448 1.3801 1.7110 15.2650 5.6978 5.6369 5.9681 6.1658 7.2880 7.5120 7.6786 7.9845 8.2491 3.4701 0.9325 18.1806 2.3748 71.5872 89.7587 12.1124 53.1243 12.8018 38.2939 19.3010 82.3887 15.0884 95.6474 30.5790 165.4328 14.2291 216.3141 17.8978 16.4357 98.6532 26.7706 182.4683 62.7009 40.7280 51.2491 7.4753 12.3058 12.4019 1.0171 10.7866 3.2763 7.6163 3.2634 1.1431 75.6340 6.6777 50.5409 229.2417 16.8526 38.0500 9.5519 40.5214 18.9375 75.2577 10.0797 8.4967 17.0902 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.05 0.02 -0.12 -0.10 -0.12 0.03 -0.27 0.08 0.38 0.39 -0.02 -0.40 -0.03 0.07 0.15 0.01 0.01 -0.04 -0.01 0.05 0.05 -0.06 -0.10 -0.05 0.06 0.02 -0.02 0.03 0.03 -0.06 -0.01 0.13 0.01 -0.05 -0.12 -0.14 -0.09 -0.14 -0.03 -0.10 -0.03 0.16 -0.01 0.12 0.27 -0.06 -0.01 0.05 -0.09 -0.10 0.02 -0.19 0.08 0.29 -0.02 -0.02 -0.14 0.33 -0.02 0.17 -0.14 0.07 0.15 -0.13 0.08 0.04 0.01 -0.03 -0.15 -0.01 -0.02 -0.06 -0.01 -0.02 -0.05 0.04 -0.09 -0.03 -0.09 0.05 0.03 -0.02 0.02 -0.04 0.03 -0.07 0.00 -0.11 0.06 -0.12 0.01 -0.36 -0.06 0.22 0.09 -0.10 -0.03 -0.12 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