Gaussian 09 GINC-KIMIK2073 CBGUSER 000207288 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:5,6,8,9,3,7,4,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.2/rA:20ON2CC3CCC3CC3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s7;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6032.inp" -scrdir="/scratch/" chk=000207288.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 8 8 8 9 4 9 7 9 4 5 6 10 7 11 12 13 14 15 16 8 17 18 19 20 1.4046 1.4054 1.4189 1.3217 1.4903 1.5332 1.5332 1.1238 1.3831 1.0978 1.095 1.096 1.096 1.095 1.0978 1.4756 1.0997 1.0997 1.1038 1.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 4 5 5 6 1 1 3 3 3 3 11 11 12 3 3 3 14 14 15 2 2 4 7 7 7 17 17 18 1 1 2 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 5 6 10 6 10 10 3 7 7 11 12 13 12 13 13 14 15 16 15 16 16 4 8 8 17 18 19 18 19 19 2 20 20 104.7702 106.2829 110.271 110.271 107.4623 111.4727 108.6242 108.624 116.591 108.1269 135.2821 111.3004 111.3096 111.4701 107.5527 107.1797 107.8212 111.47 111.3096 111.3004 107.8213 107.1797 107.5527 108.3715 121.8653 129.7632 111.5512 111.5543 111.2218 108.0851 107.0983 107.1012 112.4485 114.5974 132.954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 9 9 7 7 5 5 6 6 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 1 1 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 4 4 9 9 7 7 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 7 2 20 4 8 1 20 1 7 1 7 1 7 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 8 2 8 17 18 19 17 18 19 -179.996 0.0048 -0.0121 -179.9966 -0.0105 179.9952 0.0141 179.9948 61.7638 -118.2373 -61.7681 118.2308 179.9979 -0.0031 -61.128 178.9025 58.4766 61.7031 -58.2664 -178.6923 -178.6466 61.3839 -59.042 -58.476 -178.9019 61.1286 178.6929 58.267 -61.7025 59.0425 -61.3834 178.6472 0.0032 179.9969 -179.9958 -0.0021 119.436 -119.5758 -0.0671 -60.557 60.4312 179.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2859 LenP2D= 10434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.30D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00326 0.00894 0.01088 0.01442 0.01528 0.01974 0.02031 0.02285 0.04140 0.04778 0.05500 0.05533 0.05618 0.05619 0.05935 0.07263 0.07593 0.11356 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16077 0.16526 0.16883 0.18121 0.22698 0.24598 0.25787 0.26930 0.29107 0.29126 0.31212 0.32526 0.33427 0.33714 0.33750 0.33929 0.34070 0.34125 0.34215 0.34239 0.34786 0.35298 0.37066 0.37281 0.41311 0.44570 0.45856 0.59962 RFO step: Lambda=-2.63290988D-06. 1 2 3 0.00125277 0.00000177 0.00000000 0.00000167 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.69359 2.66793 2.69735 2.49678 2.83924 2.93641 2.93641 2.09365 2.62247 2.08723 2.08896 2.08754 2.08754 2.08896 2.08723 2.84293 2.08923 2.08921 2.08197 2.05129 1.81980 1.84225 1.94590 1.94590 1.85178 1.93513 1.89079 1.89078 2.05274 1.87514 2.35531 1.92642 1.92405 1.94351 1.88977 1.88687 1.89180 1.94351 1.92405 1.92642 1.89181 1.88687 1.88977 1.90703 2.11425 2.26191 1.95478 1.95475 1.90104 1.87764 1.88661 1.88667 1.98056 2.04322 2.25941 3.14087 -0.00084 0.00162 -3.14143 0.00106 -3.14068 -0.00167 -3.14159 1.08645 -2.05499 -1.08673 2.05501 3.14146 0.00002 -1.09705 3.09924 0.99878 1.08216 -1.00473 -3.10519 -3.12840 1.06789 -1.03257 -0.99879 -3.09925 1.09704 3.10518 1.00472 -1.08217 1.03255 -1.06792 3.12838 -0.00010 -3.14152 3.14136 -0.00007 2.08468 -2.08717 -0.00122 -1.05710 1.05423 3.14018 0.00030 -0.00076 0.00005 0.00028 -0.00019 0.00000 0.00000 0.00011 -0.00006 -0.00004 -0.00011 -0.00006 -0.00006 -0.00011 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00007 -0.00022 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00030 0.00001 0.00029 0.00002 0.00007 0.00004 -0.00004 -0.00005 -0.00005 0.00004 0.00007 0.00002 -0.00005 -0.00005 -0.00004 -0.00002 -0.00011 0.00013 0.00002 0.00003 0.00011 -0.00001 -0.00008 -0.00008 0.00030 -0.00020 -0.00010 0.00004 0.00005 -0.00009 -0.00001 -0.00006 -0.00005 0.00010 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00071 -0.00022 0.00011 0.00004 -0.00031 0.00013 0.00013 0.00000 -0.00026 -0.00004 -0.00002 -0.00006 -0.00006 -0.00003 -0.00004 0.00018 -0.00005 -0.00005 0.00000 -0.00003 -0.00020 -0.00005 0.00002 0.00002 0.00003 -0.00035 0.00016 0.00016 0.00010 0.00000 -0.00010 -0.00016 -0.00036 -0.00013 0.00023 0.00023 0.00021 -0.00013 -0.00036 -0.00016 0.00021 0.00023 0.00023 0.00005 -0.00024 0.00019 -0.00024 -0.00024 -0.00041 0.00013 0.00041 0.00041 0.00020 0.00057 -0.00077 -0.00005 -0.00005 0.00010 0.00001 0.00007 0.00005 -0.00010 0.00000 -0.00023 -0.00022 0.00022 0.00023 0.00000 0.00000 -0.00007 -0.00003 0.00004 -0.00030 -0.00026 -0.00020 -0.00021 -0.00017 -0.00011 -0.00004 0.00003 0.00007 0.00020 0.00026 0.00030 0.00011 0.00017 0.00021 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00009 0.00000 0.00007 -0.00010 -0.00001 0.00108 -0.00201 0.00034 0.00042 -0.00065 0.00018 0.00018 0.00038 -0.00029 -0.00023 -0.00038 -0.00024 -0.00024 -0.00038 -0.00024 -0.00006 -0.00023 -0.00022 -0.00024 -0.00020 -0.00037 -0.00094 0.00038 0.00039 0.00004 0.00003 -0.00045 -0.00045 -0.00114 -0.00015 0.00129 -0.00013 0.00053 0.00028 -0.00014 -0.00038 -0.00019 0.00029 0.00053 -0.00013 -0.00020 -0.00037 -0.00014 0.00024 -0.00076 0.00052 0.00001 0.00012 0.00045 0.00014 -0.00039 -0.00037 0.00123 -0.00057 -0.00065 0.00222 0.00258 -0.00485 -0.00055 -0.00309 -0.00254 0.00496 0.00000 0.00052 0.00004 -0.00010 -0.00057 0.00020 -0.00027 -0.00009 -0.00017 -0.00047 0.00072 0.00064 0.00035 -0.00009 -0.00016 -0.00046 0.00049 0.00020 0.00012 -0.00032 -0.00061 -0.00069 0.00049 0.00020 0.00012 0.00020 -0.00042 0.00064 0.00002 -0.00058 -0.00031 -0.00040 0.00009 0.00037 0.00027 0.00179 -0.00223 0.00045 0.00046 -0.00096 0.00031 0.00031 0.00038 -0.00054 -0.00028 -0.00040 -0.00030 -0.00030 -0.00040 -0.00028 0.00012 -0.00028 -0.00027 -0.00024 -0.00022 -0.00058 -0.00099 0.00039 0.00040 0.00007 -0.00032 -0.00029 -0.00028 -0.00103 -0.00016 0.00119 -0.00029 0.00016 0.00015 0.00009 -0.00014 0.00002 0.00015 0.00016 -0.00029 0.00001 -0.00014 0.00009 0.00029 -0.00100 0.00070 -0.00023 -0.00013 0.00004 0.00027 0.00002 0.00004 0.00143 0.00000 -0.00143 0.00218 0.00252 -0.00475 -0.00054 -0.00303 -0.00249 0.00486 0.00000 0.00029 -0.00017 0.00012 -0.00035 0.00020 -0.00027 -0.00016 -0.00020 -0.00043 0.00042 0.00038 0.00015 -0.00030 -0.00033 -0.00056 0.00045 0.00023 0.00019 -0.00012 -0.00035 -0.00038 0.00060 0.00037 0.00033 0.00019 -0.00041 0.00062 0.00002 -0.00049 -0.00040 -0.00040 0.00017 0.00026 0.00026 2.69538 2.66570 2.69780 2.49725 2.83829 2.93672 2.93672 2.09403 2.62193 2.08695 2.08856 2.08724 2.08724 2.08856 2.08695 2.84305 2.08895 2.08894 2.08173 2.05107 1.81922 1.84126 1.94630 1.94630 1.85185 1.93481 1.89051 1.89050 2.05171 1.87498 2.35649 1.92613 1.92422 1.94366 1.88986 1.88673 1.89182 1.94366 1.92422 1.92613 1.89182 1.88673 1.88987 1.90732 2.11325 2.26261 1.95455 1.95462 1.90107 1.87792 1.88663 1.88671 1.98199 2.04321 2.25798 -3.14014 0.00169 -0.00313 3.14122 -0.00196 3.14002 0.00318 -3.14159 1.08674 -2.05516 -1.08662 2.05466 -3.14152 -0.00025 -1.09721 3.09905 0.99835 1.08258 -1.00435 -3.10505 -3.12869 1.06756 -1.03313 -0.99833 -3.09902 1.09723 3.10506 1.00437 -1.08256 1.03314 -1.06755 3.12871 0.00009 3.14126 -3.14121 -0.00004 2.08418 -2.08757 -0.00162 -1.05694 1.05449 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000756 0.000117 0.004458 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.192939e-06 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 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 8 8 8 9 4 9 7 9 4 5 6 10 7 11 12 13 14 15 16 8 17 18 19 20 1.4254 1.4118 1.4274 1.3212 1.5025 1.5539 1.5539 1.1079 1.3878 1.1045 1.1054 1.1047 1.1047 1.1054 1.1045 1.5044 1.1056 1.1056 1.1017 1.0855 -DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 7 4 4 4 5 5 6 1 1 3 3 3 3 11 11 12 3 3 3 14 14 15 2 2 4 7 7 7 17 17 18 1 1 2 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 5 6 10 6 10 10 3 7 7 11 12 13 12 13 13 14 15 16 15 16 16 4 8 8 17 18 19 18 19 19 2 20 20 104.2667 105.5532 111.4921 111.4917 106.099 110.875 108.3345 108.3337 117.6133 107.4376 134.9491 110.3756 110.2401 111.3548 108.2761 108.1095 108.3923 111.3548 110.2401 110.3756 108.3924 108.1095 108.276 109.2646 121.1376 129.5978 112.0008 111.9991 108.9213 107.5811 108.095 108.0981 113.4778 117.0676 129.4545 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 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 9 9 4 4 9 9 7 7 5 5 6 6 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 1 1 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 4 4 9 9 7 7 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 3 7 2 20 4 8 1 20 1 7 1 7 1 7 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 8 2 8 17 18 19 17 18 -180.0417 -0.048 0.0926 180.0093 0.061 180.0522 -0.0959 -179.9999 62.2491 -117.7424 -62.2652 117.7434 -180.0074 0.0011 -62.8562 177.5734 57.2259 62.0034 -57.567 -177.9145 -179.2438 61.1858 -59.1617 -57.2263 -177.5739 62.8558 177.9138 57.5662 -62.004 59.1606 -61.187 179.2427 -0.0057 180.0041 -180.0136 -0.0039 119.4432 -119.5863 -0.0702 -60.5676 60.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.50735 -0.00264 0.00013 -0.44480 1.04757 -0.65773 0.00004 -0.60604 -0.82281 0.25301 -0.81461 -0.00115 0.00244 -0.40611 -0.66485 0.19610 0.00061 -0.00986 0.41663 -0.00091 2.01198 -0.00977 -1.02783 0.77139 0.01130 -0.00001 1.26660 0.41670 -0.07366 -0.00121 1.05690 0.01458 1.49788 -1.66214 0.00034 2.78419 -0.26256 0.00044 -0.99406 -0.49454 -1.79649 -0.71124 -0.10476 0.01726 -0.00295 0.00002 0.01518 0.01394 0.02075 -0.08032 -0.05866 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 C 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 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 19 H 1S 2S 20 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 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 C 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 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|19 H 1S|2S|20 H 1S|2S 1.13241 0.85921 0.95791 0.89818 1.10915 1.10859 1.20372 0.25270 0.26388 0.45836 1.15985 0.83026 0.89488 0.75067 1.13155 0.91594 0.85561 0.31410 -0.05063 0.30257 1.17427 0.81412 0.72427 0.59094 0.85182 0.91536 0.87560 0.06086 0.16550 0.02330 1.17442 0.81390 0.76784 0.34381 0.96425 0.71501 0.85808 -0.12310 -0.05838 0.23419 1.17423 0.81432 0.72786 0.68328 0.91163 0.92747 0.88088 0.20796 0.22109 0.15471 1.17423 0.81432 0.72786 0.68328 0.91163 0.92748 0.88087 0.20797 0.22110 0.15469 1.17433 0.81403 0.75660 0.38531 0.85272 0.90324 0.83736 0.05253 -0.04257 0.23946 1.17414 0.81433 0.72541 0.69484 0.94471 0.88018 0.93121 0.25450 0.16061 0.20284 1.17447 0.81412 0.79453 0.42367 0.71912 0.97545 0.84493 0.09739 0.11624 0.21430 0.50846 0.27156 0.51155 0.25564 0.51504 0.26230 0.51424 0.26112 0.51424 0.26112 0.51504 0.26230 0.51155 0.25564 0.51030 0.25582 0.51031 0.25587 0.50530 0.23564 0.51464 0.22051 -2.0980 -0.8590 0.0000 2.2671 -58.9424 -49.3254 -55.1730 1.6056 -0.0004 0.0002 -4.4622 5.1549 -0.6927 1.6056 -0.0004 0.0002 -8.2870 16.3596 -0.0121 18.9367 2.3653 -0.0080 4.7095 1.5376 -0.0045 0.0002 -1036.1292 -434.5963 -231.8809 8.3022 -0.0130 29.1644 0.0079 0.0077 -0.0045 -217.4703 -211.9728 -115.8998 0.0069 0.0052 2.2251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:5,6,8,9,3,7,4,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.2/rA:20ON2CC3CCC3CC3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s7;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.285862 0.000000 2.504872 3.786711 0.000000 1.425387 2.295722 1.502463 0.000000 3.074291 4.640457 1.553879 2.526388 0.000000 3.074432 4.640629 1.553881 2.526384 2.559265 0.000000 2.267842 1.427376 2.670080 1.387751 3.700394 3.700395 0.000000 3.746966 2.553713 3.409461 2.617356 4.476751 4.476716 1.504414 0.000000 1.411810 1.321241 3.658857 2.239816 4.309239 4.308719 2.189618 3.620456 0.000000 3.394094 4.136270 1.107911 2.099534 2.173727 2.173718 2.791315 3.001733 4.333930 0.000000 2.808947 4.740269 2.197639 2.810752 1.104514 2.824788 4.088065 5.131152 4.108610 3.096099 0.000000 4.094559 5.677387 2.196592 3.480152 1.105430 2.787220 4.635619 5.231825 5.374481 2.520059 1.791007 0.000000 3.401614 4.565881 2.210199 2.781860 1.104679 3.528634 3.653324 4.279545 4.398725 2.523216 1.788514 1.792453 0.000000 3.401840 4.566187 2.210201 2.781857 3.528633 1.104679 3.653330 4.279482 4.397859 2.523197 3.845675 3.799774 4.388346 0.000000 4.094661 5.677528 2.196592 3.480148 2.787213 1.105430 4.635622 5.231800 5.374062 2.520055 3.156549 2.558000 3.799773 1.792454 0.000000 2.809099 4.740434 2.197640 2.810743 2.824793 1.104514 4.088060 5.131116 4.108039 3.096093 2.641185 3.156566 3.845676 1.788515 1.791006 0.000000 4.218881 3.291276 3.481870 2.995739 4.764453 4.257919 2.175250 1.105572 4.255957 2.898508 5.491625 5.366458 4.758731 3.848263 4.922504 5.043954 0.000000 4.218484 3.292077 3.479917 2.994792 4.256432 4.762241 2.175221 1.105562 4.256865 2.895966 5.042829 4.920623 3.847292 4.756425 5.363959 5.489792 1.784081 0.000000 4.360269 2.605953 4.448550 3.464129 5.473325 5.473998 2.133542 1.101732 3.876399 4.101731 6.050742 6.281636 5.199235 5.200450 6.282227 6.051363 1.786823 1.786850 0.000000 2.136874 2.178706 4.592662 3.256900 5.095505 5.094954 3.260153 4.649576 1.085498 5.355386 4.700915 6.157639 5.200229 5.199313 6.157180 4.700291 5.290279 5.291401 4.782933 0.000000 2.4133798 1.2622141 1.0210526 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= 111 111 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2857 LenP2D= 10396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.35D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.572057923372 -402.613122510077 -0.041064586705 -402.728670149010 -0.115547638933 -402.410290576309 0.318379572701 -402.730078771170 -0.319788194861 -402.766684497242 -0.036605726072 -402.766874307766 -0.000189810524 -402.766896956122 -0.000022648356 -402.766900434895 -0.000003478773 -402.766868943155 0.000031491740 -402.766869106782 -0.000000163626 -402.766869073533 0.000000033249 -402.766869156005 -0.000000082472 -402.766869162138 -0.000000006134 -402.766869162169 -0.000000000031 -402.766869162198 -0.000000000029 -402.766869162193 0.000000000006 -402.766869162 17 4.011005625105e+02 -1.843385372578e+03 5.868229767557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21053206. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25423755e-01 -3.37958059e-01 -8.23837198e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003365732 0.008421537 -0.000017763 0.010525756 0.005673338 -0.000027060 0.001307748 -0.012574907 -0.000003663 -0.001231912 -0.008335715 0.000000759 -0.003504649 0.001829405 -0.006374134 -0.003503375 0.001827883 0.006375397 -0.000239169 0.015534212 0.000006727 0.006425777 -0.014335441 0.000001683 -0.005180571 -0.010340577 0.000032602 0.000998081 0.009344532 0.000001433 0.000545902 0.004572164 0.001418601 -0.006336481 -0.002814645 0.000762246 0.002824373 -0.002517606 -0.004703434 0.002824403 -0.002518433 0.004702830 -0.006336698 -0.002814663 -0.000762528 0.000545854 0.004572738 -0.001417814 -0.002018519 -0.003220449 0.002278412 -0.002026855 -0.003217643 -0.002272820 -0.000984100 0.003130524 -0.000000373 0.008730166 0.007783746 -0.000001101 0.015534212 0.005295110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.769676256046 -402.769690171106 -0.000013915060 -402.769688225891 0.000001945215 -402.769691372783 -0.000003146892 -402.769691426583 -0.000000053800 -402.769691430820 -0.000000004237 -402.769691432513 -0.000000001693 -402.769691432709 -0.000000000195 -402.769691432715 -0.000000000006 -402.769691432715 0.000000000000 -402.769691433 10 4.008125425992e+02 -1.834259897461e+03 5.824544514049e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21052240. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.830757 -14.002030 -9.976123 -9.956949 -9.935563 -9.926088 -9.896708 -9.889865 -9.889855 -1.027052 -0.843422 -0.747170 -0.693986 -0.636821 -0.619901 -0.566940 -0.540471 -0.500908 -0.456020 -0.413225 -0.406618 -0.398969 -0.380071 -0.366678 -0.360794 -0.350015 -0.340070 -0.333788 -0.312273 -0.307093 -0.298041 -0.270836 -0.229303 -0.207264 -0.043146 0.013548 0.064780 0.080171 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0.41172 0.84760 0.89618 0.83181 0.04830 -0.03619 0.24367 1.17418 0.81434 0.72488 0.70440 0.94303 0.86803 0.92714 0.25007 0.16235 0.20505 1.17449 0.81413 0.79390 0.42821 0.72500 0.96741 0.83803 0.10310 0.10886 0.21307 0.51449 0.26334 0.50899 0.26220 0.51093 0.27191 0.51067 0.26727 0.51067 0.26728 0.51093 0.27191 0.50899 0.26221 0.50812 0.25994 0.50813 0.25999 0.50632 0.23601 0.50852 0.23116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.250856 -0.100782 -0.205646 0.316032 -0.686184 -0.686186 0.013260 -0.773470 -0.166194 0.222169 0.228806 0.217166 0.222061 0.222051 0.217165 0.228801 0.231940 0.231877 0.257670 0.260321 0.00000 -8.13366620e-01 -3.54639518e-01 5.78220229e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0674 -0.9014 0.0015 2.2553 -58.6019 -49.6011 -55.3700 1.9863 0.0029 0.0022 -4.0776 4.9232 -0.8456 1.9863 0.0029 0.0022 -9.1070 14.6491 -0.0044 18.7904 3.1327 0.0002 4.4977 1.0675 0.0036 0.0039 -1065.3611 -442.4807 -234.8877 10.6851 0.0014 28.7664 -0.0034 0.0077 -0.0287 -220.8069 -218.6662 -117.4965 0.0093 0.0148 1.8574 0 -402.7696914 5.297E-9 2.268E-4 -3.0315987,3.6603151,-0.6287164,1.4767911,0.0021616,0.0016544 C01 [X(C7H11N1O1)] -0.8133666 -0.3546395 0.0005782 @ 0.000649924 0.000589396 0.000151306 0.000464027 -0.000174371 0.000181703 0.000182151 0.000481415 -0.000001752 0.000007302 -0.000663435 -0.000040407 -0.000064487 -0.000119109 0.000055189 -0.000064885 -0.000117784 -0.000056240 -0.000240500 0.000057315 -0.000062520 0.000037530 0.000140972 -0.000012931 -0.001017120 -0.000112267 -0.000211212 -0.000022640 -0.000108879 -0.000000724 -0.000001199 -0.000042782 -0.000031320 0.000090747 0.000062686 -0.000052414 -0.000050278 0.000048669 0.000020779 -0.000050503 0.000048276 -0.000020175 0.000090594 0.000061946 0.000052996 -0.000001135 -0.000043394 0.000030971 0.000066544 0.000006180 -0.000031369 0.000064973 -0.000002544 0.000032386 -0.000073171 -0.000082212 0.000000899 -0.000067874 -0.000030076 -0.000005166 114.081 AuxInfo=1/0/N:5,6,8,9,3,7,4,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.2/rA:20ON2CC3CCC3CC3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s7;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000207288 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:5,6,8,9,3,7,4,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.2/rA:20ON2CC3CCC3CC3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s7;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6391.inp" -scrdir="/scratch/" chk=000207288-Freq.chk nprocshared=4 mem=3GB #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 000207288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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| 0.001040 0.000229 0.008048 0.002299 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.809536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.2232154661 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:5,6,8,9,3,7,4,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.2/rA:20ON2CC3CCC3CC3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s7;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.285861 0.000000 2.504872 3.786711 0.000000 1.425386 2.295722 1.502463 0.000000 3.074292 4.640457 1.553879 2.526388 0.000000 3.074432 4.640629 1.553881 2.526384 2.559265 0.000000 2.267842 1.427376 2.670080 1.387751 3.700394 3.700395 0.000000 3.746966 2.553713 3.409461 2.617357 4.476751 4.476716 1.504414 0.000000 1.411810 1.321240 3.658857 2.239816 4.309240 4.308719 2.189618 3.620457 0.000000 3.394093 4.136270 1.107912 2.099534 2.173727 2.173719 2.791315 3.001732 4.333930 0.000000 2.808948 4.740268 2.197639 2.810752 1.104514 2.824789 4.088065 5.131153 4.108611 3.096099 0.000000 4.094560 5.677387 2.196592 3.480152 1.105430 2.787220 4.635620 5.231825 5.374482 2.520059 1.791007 0.000000 3.401614 4.565881 2.210200 2.781860 1.104679 3.528634 3.653324 4.279545 4.398726 2.523216 1.788514 1.792454 0.000000 3.401839 4.566186 2.210200 2.781857 3.528633 1.104678 3.653330 4.279482 4.397859 2.523198 3.845674 3.799775 4.388346 0.000000 4.094661 5.677527 2.196592 3.480148 2.787213 1.105430 4.635623 5.231800 5.374062 2.520056 3.156549 2.558000 3.799773 1.792454 0.000000 2.809100 4.740434 2.197640 2.810743 2.824793 1.104514 4.088061 5.131116 4.108040 3.096094 2.641185 3.156567 3.845676 1.788515 1.791006 0.000000 4.218881 3.291276 3.481869 2.995739 4.764453 4.257918 2.175250 1.105572 4.255956 2.898507 5.491625 5.366458 4.758731 3.848263 4.922504 5.043954 0.000000 4.218484 3.292077 3.479917 2.994792 4.256432 4.762241 2.175221 1.105562 4.256865 2.895966 5.042829 4.920623 3.847292 4.756425 5.363959 5.489793 1.784082 0.000000 4.360268 2.605953 4.448549 3.464129 5.473325 5.473997 2.133541 1.101731 3.876399 4.101730 6.050742 6.281636 5.199234 5.200450 6.282227 6.051363 1.786823 1.786849 0.000000 2.136874 2.178706 4.592661 3.256900 5.095506 5.094954 3.260153 4.649577 1.085499 5.355386 4.700915 6.157639 5.200230 5.199313 6.157180 4.700291 5.290279 5.291401 4.782933 0.000000 C7H11NO 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 0 114.081 AuxInfo=1/0/N:5,6,8,9,3,7,4,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.2/rA:20ON2CC3CCC3CC3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s7;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.4133797 1.2622140 1.0210526 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= 2926 NPrTT= 14757 LenC2= 2857 LenP2D= 10396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.35D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.583824245474 -402.621556843385 -0.037732597911 -402.731835523384 -0.110278679999 -402.405172371357 0.326663152027 -402.731545406127 -0.326373034770 -402.769546757517 -0.038001351390 -402.769704819417 -0.000158061901 -402.769733220631 -0.000028401214 -402.769737336827 -0.000004116195 -402.769688193323 0.000049143503 -402.769688331651 -0.000000138327 -402.769688311033 0.000000020618 -402.769688398609 -0.000000087576 -402.769688405072 -0.000000006463 -402.769688405162 -0.000000000090 -402.769688405180 -0.000000000018 -402.769688405184 -0.000000000004 -402.769688405 17 4.008125754751e+02 -1.834259989499e+03 5.824545101523e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21052428. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21050357. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 1.34D+02 6.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 7.03D+01 1.73D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.23D-01 5.10D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 2.20D-05 6.24D-04. 31 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 2.65D-09 7.60D-06. 4 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 1.99D-13 6.17D-08. 1 vectors produced by pass 6 Test12= 4.21D-15 1.59D-09 XBig12= 1.38D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 276 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.492 2.129 85.717 -0.002 -0.008 60.853 166.405 -2.183 154.936 -0.003 -0.028 90.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT447.900S 2017-11-13T23:35:37.000+01:00 -18.83076 -14.00203 -9.97612 -9.95695 -9.93556 -9.92609 -9.89671 -9.88987 -9.88986 -1.02705 -0.84342 -0.74717 -0.69399 -0.63682 -0.61990 -0.56694 -0.54047 -0.50091 -0.45602 -0.41322 -0.40662 -0.39897 -0.38007 -0.36668 -0.36079 -0.35002 -0.34007 -0.33379 -0.31227 -0.30709 -0.29804 -0.27083 -0.22930 -0.20726 -0.04314 0.01355 0.06478 0.08018 0.10443 0.11423 0.11628 0.11831 0.12738 0.14038 0.14791 0.16628 0.17612 0.17696 0.18119 0.19900 0.19931 0.20225 0.21486 0.23214 0.24593 0.25718 0.26495 0.27096 0.28454 0.30476 0.31233 0.31947 0.33635 0.34548 0.34822 0.36034 0.38697 0.40513 0.41120 0.45161 0.45392 0.45951 0.47531 0.53117 0.53130 0.57531 0.60736 0.61636 0.65685 0.69360 0.74158 0.75916 0.76465 0.84012 0.89830 0.92854 0.94427 1.00026 1.03708 1.05245 1.06108 1.08921 1.10097 1.10827 1.13246 1.13271 1.15833 1.18865 1.23191 1.28260 1.33963 1.41113 1.76603 22.37545 22.44522 22.56885 22.61594 22.62031 22.67132 22.70269 31.51093 41.51734 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 O N C C C C C C C H H H H H H H H H H H -0.250855 -0.100789 -0.205595 0.316004 -0.686220 -0.686223 0.013288 -0.773490 -0.166175 0.222160 0.228808 0.217174 0.222062 0.222053 0.217173 0.228804 0.231944 0.231881 0.257673 0.260322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.250855 -0.100789 0.016566 0.316004 -0.018176 -0.018193 0.013288 -0.051991 0.094147 0.00000 8.03237710e-01 3.77053083e-01 5.78081856e-04 9.64917332e+01 2.12902382e+00 8.57170550e+01 -2.00967076e-03 -7.58396320e-03 6.08528575e+01 -76.2075 -0.0007 -0.0004 0.0003 12.3622 13.3566 15.3644 43.7791 125.6366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.1559 43.4680 125.6344 158.5758 212.5712 242.7340 246.4944 269.0231 365.0120 397.1078 496.9696 597.9951 638.1364 683.3028 693.9940 762.7010 871.9297 889.4711 920.3808 925.8294 954.4336 989.1745 1001.5236 1046.9331 1086.8449 1111.8466 1159.8153 1212.3577 1232.5717 1290.9158 1310.3688 1346.0659 1375.9364 1395.5425 1401.7835 1443.4314 1465.2693 1470.7706 1471.4282 1473.7748 1478.1961 1489.8732 1610.8864 2981.5375 2983.7019 2984.8173 2998.5601 3060.7191 3078.3804 3083.1546 3087.3671 3093.2518 3107.6425 3271.8541 1.0235 2.9362 3.7241 2.7394 1.0331 1.2919 3.8955 2.0053 2.4551 3.6799 3.1817 3.4126 3.7963 3.8045 5.7062 1.4418 3.1841 6.6529 1.1664 2.2303 1.4869 8.1266 1.9012 1.4529 1.8628 2.5074 2.0393 3.2928 1.3484 1.3265 1.7907 2.8378 1.1910 1.2125 1.3225 4.9691 1.0434 1.0504 1.0946 1.0446 1.0443 1.0649 8.8892 1.0347 1.0353 1.0386 1.0834 1.0984 1.1007 1.1000 1.1010 1.0999 1.0974 1.1002 0.0035 0.0033 0.0346 0.0406 0.0275 0.0448 0.1395 0.0855 0.1927 0.3419 0.4630 0.7190 0.9108 1.0466 1.6192 0.4941 1.4263 3.1012 0.5821 1.1263 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