Gaussian 09 GINC-KIMIK2080 CBGUSER 000264074 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,10,9,12,6,5,8,11,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s4s5;s1s6;s5;s6;s2s7;s8s11;s9;s10s13;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22778.inp" -scrdir="/scratch/" chk=000264074.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 000264074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 8 20 11 21 4 7 6 7 9 8 10 11 12 13 15 14 16 12 17 14 18 19 1.3617 1.0007 1.3539 0.9978 1.1914 1.4319 1.4217 1.4398 1.4318 1.4394 1.4265 1.4074 1.3817 1.3726 1.0943 1.3716 1.0922 1.4168 1.086 1.4251 1.0913 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 3 6 6 7 5 5 8 4 4 5 1 1 6 5 5 13 6 6 14 2 2 7 8 8 11 9 9 14 10 10 13 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 7 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 11 17 17 14 18 18 13 19 19 112.5256 112.7119 119.4021 119.7122 118.1746 122.1132 118.4459 119.7852 121.7688 116.8071 124.5454 118.6475 121.6168 115.6578 122.7254 120.8046 118.424 120.7714 120.7865 118.3786 120.8349 116.3576 120.8982 122.7442 117.7248 120.5072 121.768 120.7886 120.5559 118.6555 119.6605 121.2717 119.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 1 1 6 6 5 5 15 15 6 6 16 16 2 2 7 7 9 9 18 18 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 8 8 11 11 7 7 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 6 12 7 12 5 11 8 10 8 10 4 11 4 11 13 15 13 15 1 12 1 12 14 16 14 16 2 12 2 12 11 17 11 17 14 18 14 18 13 19 13 19 8 17 8 17 10 19 10 19 0.0175 -179.9918 -179.9981 -0.0001 179.9784 -0.0093 0.0045 -179.9999 -179.9936 0.002 -179.9857 0.0028 0.0123 -179.9992 0.0051 -179.9939 -179.9929 0.0081 179.9841 -0.0059 -0.0115 179.9985 -0.0062 179.9884 179.9893 -0.0161 -0.0237 179.9782 179.9888 -0.0093 -179.9907 0.0031 -0.0001 179.9936 -0.0082 179.9915 179.9908 -0.0095 0.0033 -179.9997 -179.9912 0.0057 -179.99 0.0163 0.008 -179.9857 0.0039 -179.9931 -179.9958 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 25515 LenC2= 4531 LenP2D= 16057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.65D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01269 0.01656 0.01684 0.01695 0.01719 0.01823 0.01931 0.01950 0.01960 0.01976 0.02049 0.02081 0.02103 0.02139 0.02171 0.02197 0.02273 0.02302 0.15621 0.15861 0.16000 0.16000 0.16006 0.16019 0.16596 0.20474 0.22007 0.22593 0.23591 0.24548 0.24918 0.25000 0.25341 0.25429 0.26304 0.34320 0.34587 0.34673 0.35055 0.35250 0.36546 0.37847 0.39082 0.39667 0.39816 0.41162 0.42084 0.44589 0.46599 0.47805 0.48232 0.48534 0.50033 0.52877 0.53525 0.54882 0.76098 RFO step: Lambda=-5.94649219D-06. 1 2 0.00078728 0.00000064 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.63227 1.86979 2.62417 1.87803 2.44021 2.71787 2.72834 2.75290 2.70842 2.73033 2.70448 2.69702 2.63641 2.64115 2.06425 2.63925 2.07660 2.68515 2.07232 2.69631 2.06953 2.06849 1.95486 1.92569 2.05375 2.10912 2.06222 2.11184 2.05432 2.09107 2.13780 1.99051 2.22416 2.06851 2.14225 2.02019 2.12074 2.11032 2.05541 2.11746 2.10760 2.11447 2.06111 2.08680 2.09151 2.10487 2.10881 2.06265 2.11172 2.10758 2.08933 2.08627 2.08757 2.09854 2.09707 -0.00272 3.13886 3.14100 -0.00038 -3.14128 0.00042 0.00046 -3.14088 -3.14109 0.00076 -3.14141 0.00008 0.00013 -3.14155 -0.00048 3.14106 3.14116 -0.00049 3.14086 -0.00072 -0.00099 3.14061 -0.00050 3.14062 3.14136 -0.00071 -0.00029 3.14109 3.14142 -0.00039 -3.14115 0.00051 0.00043 -3.14109 -0.00007 3.14143 3.14158 -0.00010 -0.00005 3.14154 -3.14119 0.00041 3.14152 -0.00015 0.00014 -3.14152 0.00034 -3.14125 -3.14116 0.00043 -0.00031 -0.00026 -0.00058 -0.00023 -0.00005 -0.00122 0.00006 0.00058 0.00018 0.00016 0.00024 0.00050 0.00017 0.00022 -0.00008 -0.00001 0.00006 0.00029 -0.00003 0.00025 0.00003 0.00005 0.00002 0.00010 0.00006 0.00007 -0.00008 0.00001 0.00010 0.00007 -0.00017 0.00029 -0.00001 -0.00028 -0.00008 0.00006 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00010 0.00008 -0.00022 0.00010 0.00013 -0.00004 0.00006 -0.00002 0.00000 0.00005 -0.00005 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00043 -0.00023 0.00047 0.00121 -0.00292 -0.00030 -0.00009 -0.00050 0.00015 -0.00018 0.00013 -0.00018 -0.00007 0.00008 -0.00010 -0.00014 0.00003 -0.00021 -0.00038 -0.00009 -0.00010 0.00067 0.00053 0.00016 0.00006 0.00023 -0.00030 -0.00015 -0.00024 0.00039 0.00009 -0.00006 -0.00003 -0.00033 -0.00001 0.00034 -0.00002 0.00034 -0.00032 0.00009 -0.00003 -0.00006 0.00014 -0.00026 0.00012 -0.00034 -0.00004 0.00038 -0.00007 -0.00012 0.00019 0.00000 -0.00018 0.00018 -0.00019 -0.00017 -0.00005 -0.00004 0.00002 0.00005 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00068 -0.00077 -0.00118 -0.00065 -0.00006 -0.00238 0.00017 0.00178 0.00059 0.00013 0.00049 0.00127 0.00030 0.00046 -0.00026 0.00002 0.00023 0.00060 -0.00002 0.00071 0.00012 0.00016 -0.00050 -0.00001 0.00110 0.00034 -0.00049 0.00014 0.00036 0.00048 -0.00084 0.00115 0.00006 -0.00122 -0.00018 0.00028 -0.00010 0.00018 -0.00032 0.00014 -0.00003 -0.00059 0.00062 -0.00083 0.00021 0.00062 -0.00001 0.00034 -0.00033 0.00003 0.00029 -0.00032 -0.00017 0.00023 -0.00007 -0.00037 -0.00036 -0.00006 -0.00004 0.00009 0.00010 0.00002 0.00000 0.00006 0.00004 0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00002 -0.00003 -0.00004 -0.00008 -0.00006 -0.00010 -0.00007 -0.00009 -0.00006 -0.00008 0.00002 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00006 0.00003 0.00007 0.00005 0.00009 0.00001 0.00000 0.00003 0.00002 -0.00075 -0.00033 -0.00141 -0.00017 0.00115 -0.00530 -0.00013 0.00170 0.00009 0.00028 0.00031 0.00140 0.00011 0.00039 -0.00018 -0.00008 0.00009 0.00063 -0.00023 0.00033 0.00003 0.00006 0.00016 0.00052 0.00126 0.00041 -0.00025 -0.00015 0.00021 0.00024 -0.00045 0.00124 0.00000 -0.00124 -0.00050 0.00026 0.00024 0.00016 0.00002 -0.00018 0.00006 -0.00062 0.00056 -0.00070 -0.00005 0.00074 -0.00035 0.00030 0.00005 -0.00004 0.00017 -0.00013 -0.00017 0.00005 0.00011 -0.00056 -0.00053 -0.00011 -0.00008 0.00011 0.00015 0.00005 0.00003 0.00007 0.00006 0.00006 0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00008 -0.00003 -0.00006 -0.00006 -0.00013 -0.00008 -0.00015 -0.00009 -0.00012 -0.00005 -0.00009 0.00000 -0.00005 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00009 0.00007 0.00003 0.00007 0.00006 0.00011 0.00002 0.00004 0.00002 0.00004 2.63152 1.86946 2.62276 1.87785 2.44136 2.71257 2.72821 2.75460 2.70851 2.73060 2.70479 2.69842 2.63653 2.64154 2.06407 2.63918 2.07669 2.68578 2.07209 2.69664 2.06955 2.06855 1.95503 1.92621 2.05501 2.10953 2.06197 2.11169 2.05452 2.09130 2.13736 1.99175 2.22417 2.06727 2.14175 2.02045 2.12098 2.11048 2.05542 2.11728 2.10766 2.11385 2.06167 2.08611 2.09147 2.10561 2.10846 2.06295 2.11178 2.10755 2.08950 2.08614 2.08741 2.09859 2.09719 -0.00328 3.13834 3.14089 -0.00046 -3.14116 0.00057 0.00051 -3.14085 -3.14102 0.00081 -3.14136 0.00011 0.00017 -3.14155 -0.00049 3.14105 3.14117 -0.00048 3.14081 -0.00080 -0.00103 3.14055 -0.00056 3.14049 3.14128 -0.00086 -0.00037 3.14097 3.14136 -0.00048 -3.14115 0.00047 0.00046 -3.14111 -0.00010 3.14140 3.14156 -0.00013 -0.00003 3.14155 -3.14110 0.00048 3.14155 -0.00007 0.00020 -3.14142 0.00037 -3.14121 -3.14114 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001217 0.000178 0.003473 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.631063e-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 R21 R22 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 14 8 20 11 21 4 7 6 7 9 8 10 11 12 13 15 14 16 12 17 14 18 19 1.3929 0.9895 1.3886 0.9938 1.2913 1.4382 1.4438 1.4568 1.4332 1.4448 1.4311 1.4272 1.3951 1.3976 1.0924 1.3966 1.0989 1.4209 1.0966 1.4268 1.0951 1.0946 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 8 11 3 6 6 7 5 5 8 4 4 5 1 1 6 5 5 13 6 6 14 2 2 7 8 8 11 9 9 14 10 10 13 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 7 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 11 17 17 14 18 18 13 19 19 112.0054 110.3339 117.671 120.8436 118.1566 120.9997 117.7038 119.8092 122.487 114.048 127.4351 118.5169 122.7421 115.7484 121.5094 120.9126 117.7661 121.3213 120.7567 121.1502 118.0931 119.565 119.8348 120.6002 120.826 118.1811 120.9929 120.7557 119.7096 119.5347 119.6091 120.2374 120.1535 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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|-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 20 20 21 21 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 1 1 6 6 5 5 15 15 6 6 16 16 2 2 7 7 9 9 18 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 8 8 11 11 7 7 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 6 12 7 12 5 11 8 10 8 10 4 11 4 11 13 15 13 15 1 12 1 12 14 16 14 16 2 12 2 12 11 17 11 17 14 18 14 18 13 19 13 19 8 17 8 17 10 19 10 -0.1559 179.8436 179.9659 -0.0218 -179.982 0.0241 0.0262 -179.9592 -179.9713 0.0433 -179.9897 0.0048 0.0077 -179.9977 -0.0274 179.9692 179.9751 -0.0282 179.9581 -0.0414 -0.057 179.9436 -0.0287 179.9441 179.9866 -0.0405 -0.0164 179.9711 179.9899 -0.0226 -179.9746 0.0294 0.0249 -179.9711 -0.004 179.991 179.9995 -0.0055 -0.0031 179.9972 -179.9767 0.0236 179.9957 -0.0084 0.0082 -179.996 0.0197 -179.9806 -179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,13,10,9,12,6,5,8,11,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s4s5;s1s6;s5;s6;s2s7;s8s11;s9;s10s13;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732159 0.000000 6.304230 2.520333 0.000000 5.613103 2.820722 1.191392 0.000000 3.717283 3.663034 3.536253 2.446074 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0.00128 0.16294 -0.35815 0.00066 0.00031 -0.10944 -0.52565 0.31632 1.77913 -0.32531 0.10408 0.67115 -0.24567 -0.46398 0.28493 -0.26735 0.26257 0.27211 -0.62493 0.43530 -0.38882 -0.09958 0.31374 -0.13036 -0.03116 -0.03678 -0.00681 -0.22202 -0.05623 0.15643 0.01718 -0.39695 -0.01312 -0.02442 0.03453 0.01088 -0.03700 0.04659 -0.00040 0.06058 -0.02654 0.01271 -0.01154 -0.01073 0.00355 -0.01681 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13226 0.85946 0.94776 0.89018 1.04219 1.13289 1.29615 0.23411 0.34784 0.50868 1.13230 0.85938 0.95443 0.88810 1.04414 1.13798 1.28151 0.24782 0.31775 0.50115 1.13255 0.85899 0.98364 0.90274 1.00378 1.43686 0.91486 0.16812 0.44788 0.32370 1.16005 0.82981 0.93272 0.76551 0.95750 1.11286 0.74979 -0.02083 0.27058 0.21827 1.17434 0.81374 0.75684 0.46583 0.92404 0.92769 0.75940 -0.17561 -0.20938 0.20421 1.17422 0.81384 0.74534 0.44854 0.92303 0.90397 0.82769 -0.15024 -0.23161 0.23049 1.17424 0.81377 0.75436 0.41016 0.91171 0.85526 0.86396 0.06398 0.18444 0.25155 1.17443 0.81379 0.77979 0.30585 0.93452 0.82299 0.78671 0.08784 -0.01848 0.18792 1.17434 0.81399 0.75480 0.54475 0.93917 0.94307 0.74607 0.10615 0.16506 0.21872 1.17432 0.81403 0.74923 0.51521 0.91702 0.93681 0.78569 0.02941 0.15802 0.26472 1.17443 0.81385 0.78075 0.29145 0.78346 0.97783 0.78452 -0.02152 -0.07983 0.18271 1.17420 0.81411 0.73847 0.55924 0.91269 0.92177 0.85017 0.21991 0.13640 0.27770 1.17439 0.81410 0.75601 0.52252 0.93790 0.93274 0.74788 -0.00478 0.10445 0.23988 1.17436 0.81412 0.75322 0.53376 0.94873 0.91629 0.76157 0.15457 -0.00870 0.23138 0.50903 0.19531 0.52370 0.30004 0.51042 0.23141 0.51717 0.24381 0.51844 0.24235 0.47530 0.15923 0.47787 0.15801 3.9999 4.3476 -0.2973 5.9152 -72.2083 -77.4598 -82.6285 -12.8916 0.4678 -0.0787 5.2239 -0.0276 -5.1963 -12.8916 0.4678 -0.0787 46.5828 -2.7130 2.6885 16.5517 59.6820 -3.7717 -10.0069 -2.4333 0.1378 -2.3868 -1832.4752 -1294.3687 -88.5026 -163.5741 21.4232 -74.1291 32.0529 15.6595 32.0199 -440.6924 -357.5793 -236.0777 7.1343 8.4001 10.1974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,13,10,9,12,6,5,8,11,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s4s5;s1s6;s5;s6;s2s7;s8s11;s9;s10s13;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791093 0.000000 6.451830 2.681548 0.000000 5.687112 2.987350 1.291304 0.000000 3.773000 3.751483 3.611848 2.428639 0.000000 2.490948 4.266967 4.849802 3.776671 1.443777 0.000000 4.252591 2.433314 2.336862 1.438234 1.456773 2.522567 0.000000 1.392940 3.709825 5.095400 4.295085 2.472162 1.444826 2.862501 0.000000 4.956819 4.947508 4.073149 2.782316 1.433236 2.468110 2.515359 3.776252 0.000000 2.967105 5.698074 6.089780 4.913674 2.487369 1.431147 3.825557 2.521295 2.831625 0.000000 3.683580 1.388648 2.905468 2.569218 2.478771 2.878401 1.427203 2.448889 3.799518 4.309467 0.000000 2.361168 2.431182 4.320000 3.839622 2.846574 2.478084 2.473973 1.395130 4.279551 3.795127 1.420919 0.000000 5.187392 6.192062 5.469980 4.179563 2.462865 2.833499 3.796135 4.277774 1.397637 2.440403 4.941583 5.123825 0.000000 4.362893 6.516803 6.350468 5.079410 2.863581 2.458273 4.320354 3.792861 2.455357 1.396633 5.156332 4.936327 1.426824 0.000000 5.903733 5.052206 3.586416 2.371811 2.169358 3.449301 2.707152 4.638381 1.092354 3.923896 4.124162 4.898077 2.175756 3.453454 0.000000 2.680641 6.342188 7.041811 5.914851 3.491965 2.209699 4.727268 2.789528 3.930129 1.098888 4.974809 4.178295 3.426850 2.145595 5.022469 0.000000 2.534559 2.689500 5.035860 4.755494 3.942912 3.457173 3.472464 2.143367 5.375649 4.662991 2.196893 1.096623 6.186880 5.896591 5.982915 4.858482 0.000000 6.261098 7.104004 6.062204 4.801127 3.452640 3.928635 4.674530 5.372901 2.160994 3.428482 5.914815 6.192205 1.095146 2.185342 2.508307 4.321213 7.264173 0.000000 5.027674 7.594781 7.420307 6.141122 3.958143 3.451648 5.414913 4.683074 3.443179 2.165278 6.225741 5.913275 2.191575 1.094596 4.355988 2.465440 6.820552 2.516520 0.000000 0.989452 5.634391 7.048557 6.153482 3.986999 2.562504 4.756220 1.987998 4.961052 2.517246 4.428965 3.215882 4.918496 3.878313 5.990992 1.919606 3.512594 5.940094 4.372809 0.000000 4.696401 0.993809 3.650182 3.968667 4.447102 4.697923 3.266156 3.849547 5.741979 6.108955 1.968530 2.459349 6.909966 7.074606 5.949599 6.611662 2.284158 7.874838 8.123979 5.623087 0.000000 1.0061108 0.6380917 0.3904574 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 25515 LenC2= 4526 LenP2D= 15980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.69D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.554989276448 -664.625307973670 -0.070318697221 -664.679402904803 -0.054094931133 -662.731322963453 1.948079941351 -664.626674027242 -1.895351063789 -663.950118163882 0.676555863360 -664.754180831969 -0.804062668086 -664.762209013469 -0.008028181501 -664.764301543963 -0.002092530494 -664.764445094751 -0.000143550788 -664.764460403459 -0.000015308708 -664.764461130911 -0.000000727452 -664.764458401945 0.000002728966 -664.764458590631 -0.000000188686 -664.764458564651 0.000000025980 -664.764458667305 -0.000000102654 -664.764458687923 -0.000000020618 -664.764458688543 -0.000000000619 -664.764458688579 -0.000000000037 -664.764458688592 -0.000000000013 -664.764458688594 -0.000000000002 -664.764458689 21 6.625603682810e+02 -3.221689732052e+03 1.060444370626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57369319e+00 1.71047281e+00 -1.16954444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.022705584 0.021556433 -0.001531253 -0.033038554 0.012428035 -0.000080864 -0.136107298 -0.006948944 0.002760689 0.134089141 -0.016599154 -0.001495538 -0.004558075 -0.009210010 0.000548205 0.002924955 0.004379045 -0.000260744 0.006995238 0.004603723 -0.000357377 0.001456077 -0.006854366 0.000332070 -0.020135462 -0.006683146 0.000690283 -0.010533498 0.016328075 -0.000661115 0.008254738 0.007522617 -0.000532420 -0.003871470 -0.011905487 0.000704942 0.017910578 -0.001437277 -0.000249448 0.011373747 -0.013150714 0.000484312 -0.001352333 0.001970651 -0.000072646 0.007810769 0.000884747 -0.000200246 -0.001829209 0.005839516 -0.000285452 0.000545739 -0.002719330 0.000132745 0.004568969 0.001199843 -0.000139492 -0.010302330 0.002300957 0.000085855 0.003092695 -0.003505214 0.000127494 0.136107298 0.025611634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.782686487269 -664.782696569622 -0.000010082353 -664.782647660322 0.000048909300 -664.782714485767 -0.000066825446 -664.782721389731 -0.000006903964 -664.782721483161 -0.000000093430 -664.782721558054 -0.000000074893 -664.782721561670 -0.000000003616 -664.782721561786 -0.000000000116 -664.782721561840 -0.000000000053 -664.782721561829 0.000000000010 -664.782721562 11 6.617524353770e+02 -3.196790238031e+03 1.048474491071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13230 0.85944 0.94968 0.89668 1.04635 1.11321 1.29788 0.23566 0.35079 0.51387 1.13236 0.85933 0.95820 0.89786 1.03620 1.12064 1.28396 0.27196 0.29494 0.50391 1.13276 0.85887 0.99236 0.93591 0.93983 1.42452 0.91135 0.20045 0.47994 0.34766 1.16026 0.82967 0.93867 0.81691 0.92724 1.07820 0.73561 0.00276 0.26115 0.24426 1.17438 0.81376 0.75512 0.49381 0.91266 0.92186 0.75946 -0.16600 -0.18905 0.21198 1.17426 0.81386 0.74559 0.46021 0.91883 0.89617 0.82103 -0.16120 -0.28092 0.22988 1.17430 0.81382 0.75518 0.43068 0.90188 0.84949 0.84997 0.06435 0.13459 0.24792 1.17448 0.81382 0.77660 0.34279 0.92936 0.80830 0.78188 0.12563 -0.01427 0.19197 1.17437 0.81400 0.75525 0.56172 0.93257 0.94202 0.73952 0.09317 0.15612 0.22009 1.17435 0.81406 0.74857 0.53762 0.91149 0.93094 0.77908 0.02627 0.18123 0.26626 1.17448 0.81390 0.77789 0.32030 0.77359 0.96409 0.78062 -0.01397 -0.09019 0.18292 1.17423 0.81412 0.73905 0.56683 0.90689 0.91978 0.84198 0.21693 0.11826 0.27947 1.17442 0.81412 0.75623 0.53374 0.92809 0.93212 0.74205 0.00512 0.10217 0.24159 1.17440 0.81413 0.75416 0.54009 0.94370 0.90924 0.75481 0.15082 -0.01070 0.23546 0.50857 0.19001 0.51857 0.29023 0.50653 0.24440 0.51498 0.24679 0.51542 0.24835 0.48086 0.14953 0.48227 0.15583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C H H H H H H H -0.395843 -0.359352 -0.223650 0.005278 0.312016 0.382285 -0.222188 0.069437 -0.388837 -0.369874 0.316373 -0.577533 -0.229658 -0.266112 0.301419 0.191195 0.249079 0.238227 0.236229 0.369607 0.361900 0.00000 1.85704338e+00 1.84871018e+00 -1.27149025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7201 4.6990 -0.3232 6.6682 -73.9134 -77.6882 -83.1881 -13.7614 0.5330 -0.0711 4.3499 0.5750 -4.9249 -13.7614 0.5330 -0.0711 60.1658 2.8500 2.5439 20.6688 64.1805 -4.1762 -9.1127 -1.6001 -0.0776 -2.5747 -1896.3822 -1339.0496 -89.6391 -173.7282 22.3373 -85.4351 33.3791 16.4041 33.3642 -455.3682 -367.4764 -244.4038 7.5214 9.0330 8.4771 0 -664.7827216 5.534E-9 3.633E-4 3.2340248,0.4275116,-3.6615364,-10.2312479,0.3962561,-0.0528731 C01 [X(C10H7N1O3)] 1.8570434 1.8487102 -0.127149 @ 0.000179224 -0.000337583 0.000007155 0.000561623 0.000132117 -0.000018053 0.000049729 -0.000018440 -0.000002686 0.000339034 0.001184373 -0.000066879 0.000376031 0.000307640 -0.000026177 -0.000145927 -0.000171831 0.000008008 -0.000959544 -0.001910662 0.000116844 0.000231214 0.000439882 -0.000019393 -0.000099926 -0.000171902 0.000008672 0.000271019 -0.000078756 0.000002303 -0.000741633 0.000398345 -0.000006945 -0.000009107 0.000326646 -0.000013321 -0.000000737 -0.000227746 0.000007542 0.000117856 0.000224671 -0.000015506 0.000018690 0.000078873 -0.000008934 -0.000035036 0.000093828 -0.000006691 -0.000015891 -0.000039084 0.000008689 0.000050011 -0.000007935 -0.000003809 0.000045692 -0.000029072 -0.000000740 -0.000252886 0.000032456 0.000014165 0.000020563 -0.000225819 0.000015755 182.11189999999993 AuxInfo=1/0/N:14,13,10,9,12,6,5,8,11,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s4s5;s1s6;s5;s6;s2s7;s8s11;s9;s10s13;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000264074 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,10,9,12,6,5,8,11,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s4s5;s1s6;s5;s6;s2s7;s8s11;s9;s10s13;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23202.inp" -scrdir="/scratch/" chk=000264074-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 000264074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001926 0.000366 0.006416 0.001711 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.742265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.7806115894 154 364 154 49 49 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 21 21 21 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,10,9,12,6,5,8,11,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s4s5;s1s6;s5;s6;s2s7;s8s11;s9;s10s13;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791093 0.000000 6.451830 2.681548 0.000000 5.687112 2.987351 1.291304 0.000000 3.772999 3.751483 3.611848 2.428639 0.000000 2.490948 4.266968 4.849802 3.776671 1.443776 0.000000 4.252591 2.433314 2.336862 1.438235 1.456773 2.522567 0.000000 1.392940 3.709825 5.095399 4.295085 2.472161 1.444827 2.862500 0.000000 4.956819 4.947509 4.073149 2.782317 1.433236 2.468109 2.515359 3.776252 0.000000 2.967105 5.698074 6.089779 4.913674 2.487369 1.431147 3.825557 2.521295 2.831624 0.000000 3.683579 1.388649 2.905468 2.569218 2.478770 2.878401 1.427202 2.448888 3.799518 4.309467 0.000000 2.361168 2.431182 4.319999 3.839622 2.846574 2.478084 2.473972 1.395129 4.279550 3.795127 1.420919 0.000000 5.187392 6.192062 5.469980 4.179563 2.462865 2.833499 3.796136 4.277774 1.397637 2.440403 4.941583 5.123825 0.000000 4.362893 6.516803 6.350467 5.079410 2.863581 2.458272 4.320354 3.792861 2.455356 1.396633 5.156331 4.936327 1.426823 0.000000 5.903733 5.052207 3.586416 2.371811 2.169358 3.449300 2.707152 4.638380 1.092354 3.923895 4.124162 4.898077 2.175755 3.453453 0.000000 2.680641 6.342189 7.041811 5.914852 3.491966 2.209700 4.727269 2.789528 3.930130 1.098889 4.974809 4.178295 3.426850 2.145596 5.022469 0.000000 2.534559 2.689500 5.035860 4.755494 3.942911 3.457174 3.472463 2.143367 5.375649 4.662991 2.196893 1.096623 6.186880 5.896591 5.982914 4.858482 0.000000 6.261098 7.104004 6.062204 4.801127 3.452640 3.928634 4.674530 5.372901 2.160994 3.428482 5.914815 6.192205 1.095145 2.185341 2.508307 4.321213 7.264173 0.000000 5.027674 7.594781 7.420307 6.141122 3.958143 3.451648 5.414913 4.683075 3.443179 2.165278 6.225740 5.913275 2.191575 1.094596 4.355987 2.465440 6.820552 2.516519 0.000000 0.989452 5.634392 7.048557 6.153482 3.987000 2.562505 4.756221 1.987999 4.961052 2.517246 4.428964 3.215883 4.918496 3.878314 5.990991 1.919606 3.512595 5.940094 4.372809 0.000000 4.696401 0.993809 3.650182 3.968667 4.447102 4.697923 3.266156 3.849547 5.741979 6.108956 1.968530 2.459350 6.909967 7.074607 5.949600 6.611663 2.284158 7.874839 8.123979 5.623087 0.000000 C10H7NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,10,9,12,6,5,8,11,7,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:21OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s4s5;s1s6;s5;s6;s2s7;s8s11;s9;s10s13;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0061109 0.6380917 0.3904574 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= 25515 LenC2= 4526 LenP2D= 15980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.69D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.568949780670 -664.578805990891 -0.009856210220 -664.061225067743 0.517580923148 -664.685293001389 -0.624067933647 -664.673754986266 0.011538015124 -664.751463651801 -0.077708665536 -664.779625092665 -0.028161440864 -664.781996674159 -0.002371581494 -664.782445162567 -0.000448488408 -664.782586398264 -0.000141235697 -664.782592269691 -0.000005871427 -664.782723338999 -0.000131069308 -664.782722716345 0.000000622654 -664.782723593227 -0.000000876882 -664.782723673872 -0.000000080645 -664.782723774046 -0.000000100174 -664.782723780470 -0.000000006424 -664.782723780687 -0.000000000216 -664.782723780757 -0.000000000070 -664.782723780761 -0.000000000005 -664.782723781 20 6.617524770144e+02 -3.196790317369e+03 1.048474504984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.80D-15 1.52D-09 XBig12= 8.38D+02 1.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.80D-15 1.52D-09 XBig12= 3.29D+02 4.25D+00. 63 vectors produced by pass 2 Test12= 7.80D-15 1.52D-09 XBig12= 2.43D+00 1.36D-01. 63 vectors produced by pass 3 Test12= 7.80D-15 1.52D-09 XBig12= 2.13D-03 4.59D-03. 57 vectors produced by pass 4 Test12= 7.80D-15 1.52D-09 XBig12= 5.70D-07 7.14D-05. 15 vectors produced by pass 5 Test12= 7.80D-15 1.52D-09 XBig12= 3.94D-11 8.95D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.52D-09 XBig12= 9.02D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.057 -0.254 161.572 0.000 -0.007 48.593 497.387 62.769 414.681 0.005 -0.028 73.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.800S Tue Mar 6 02:43:22 2018 -18.83049 -18.82147 -18.77098 -14.06995 -10.00972 -10.00713 -9.94696 -9.94623 -9.94473 -9.93739 -9.93565 -9.92828 -9.92507 -9.91755 -1.01173 -1.00793 -0.99591 -0.82185 -0.77331 -0.74256 -0.70170 -0.68758 -0.64367 -0.59716 -0.58328 -0.56588 -0.52864 -0.50309 -0.47843 -0.46491 -0.43510 -0.41484 -0.41008 -0.40684 -0.40365 -0.38854 -0.37577 -0.35273 -0.35236 -0.33826 -0.33361 -0.32994 -0.32281 -0.30267 -0.27904 -0.26064 -0.23601 -0.20742 -0.14739 -0.12422 -0.07898 -0.06073 -0.00964 -0.00156 0.01261 0.03440 0.07442 0.09120 0.11171 0.12303 0.12909 0.13476 0.15743 0.16751 0.17804 0.18368 0.20013 0.21487 0.21601 0.23898 0.23985 0.25032 0.26113 0.27213 0.27553 0.29266 0.31252 0.32229 0.32790 0.32856 0.33736 0.34621 0.34848 0.35736 0.37356 0.37985 0.38586 0.39480 0.39656 0.40182 0.41627 0.41655 0.43347 0.44505 0.45987 0.47974 0.48471 0.50660 0.53837 0.55243 0.56078 0.56808 0.59053 0.59457 0.61593 0.62522 0.66048 0.67410 0.67636 0.68589 0.70191 0.70254 0.72608 0.74346 0.76835 0.79221 0.83764 0.85042 0.87763 0.89826 0.92987 0.95355 0.96491 0.98516 0.99720 1.01570 1.08702 1.09447 1.13058 1.13779 1.14539 1.18852 1.23699 1.29679 1.30557 1.39927 1.46421 1.67221 1.68607 1.73357 22.20827 22.45021 22.53341 22.55478 22.58570 22.64769 22.66775 22.69203 22.73622 22.77276 31.46879 41.47702 41.49824 41.51212 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 O O O N C C C C C C C C C C H H H H H H H -0.395815 -0.359333 -0.223689 0.005334 0.312041 0.382303 -0.222000 0.069294 -0.388836 -0.369905 0.316212 -0.577519 -0.229620 -0.266141 0.301404 0.191219 0.249079 0.238216 0.236243 0.369609 0.361902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.026206 0.002569 -0.223689 0.005334 0.312041 0.382303 -0.222000 0.069294 -0.087432 -0.178686 0.316212 -0.328440 0.008597 -0.029899 0.00000 2.00174921e+00 1.69567062e+00 1.58409028e-03 2.00057483e+02 -2.54117841e-01 1.61571598e+02 4.35946178e-04 -7.02166306e-03 4.85925234e+01 -9.6724 0.0006 0.0006 0.0008 4.7022 8.4322 69.5164 98.0187 151.3054 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 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