Gaussian 09 GINC-KIMIK2070 CBGUSER 000287283 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.06569999999999 0 1 AuxInfo=1/0/N:7,6,8,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:15O1O1NNC3C3CC3C3HHHHHH/rB:;s1;;s3;s4s5;s5;s3;s2s4s8;s6;s7;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25763.inp" -scrdir="/scratch/" chk=000287283.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 000287283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 3 9 5 8 6 9 15 6 7 10 11 12 13 9 14 1.2325 1.2117 1.4391 1.3509 1.3836 1.4537 1.0226 1.3728 1.4879 1.0985 1.1042 1.1042 1.0958 1.4409 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 6 6 9 3 3 6 4 4 5 5 5 5 11 11 12 3 3 9 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 8 8 9 15 15 6 7 7 5 10 10 11 12 13 12 13 13 9 14 14 4 8 8 119.2144 122.318 118.4676 121.3488 120.4664 118.1848 120.0377 116.6236 123.3387 121.3137 117.8486 120.8377 111.0535 111.0538 112.8865 105.8102 107.8561 107.8562 124.5004 119.2251 116.2745 116.4345 129.2336 114.3319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 1 1 5 5 9 9 15 15 6 6 15 15 3 3 7 7 3 3 3 6 6 6 3 3 14 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 7 6 7 9 14 9 14 5 10 5 10 2 8 2 8 4 10 4 10 11 12 13 11 12 13 2 4 2 4 -179.974 0.0159 0.0084 179.9983 179.9972 -0.0058 0.0154 -179.9876 -0.0151 179.9899 179.9899 -0.0052 179.9549 0.0353 -0.0499 -179.9695 -0.0082 179.9867 -179.9974 -0.0025 58.7383 -58.7134 -179.9877 -121.2722 121.2762 0.0019 -179.9432 -0.0362 0.0597 179.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2140 LenP2D= 8083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.78D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00926 0.01248 0.01354 0.01440 0.01546 0.01672 0.01788 0.01978 0.02130 0.02211 0.07352 0.07405 0.15625 0.15963 0.16000 0.16000 0.16037 0.16143 0.19371 0.23140 0.24350 0.24942 0.25301 0.25851 0.33219 0.33239 0.33595 0.33841 0.33906 0.34134 0.34791 0.37800 0.38341 0.43973 0.46361 0.49330 0.52628 0.63776 0.98336 RFO step: Lambda=-1.39324649D-05 EMin= 9.26467015D-03 1 2 3 0.00130906 0.00000369 0.00000000 0.00000499 0.00000337 0.00000337 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.49878 2.39852 2.72859 2.58883 2.60822 2.71062 1.93468 2.60377 2.83384 2.06288 2.08683 2.08683 2.08428 2.73557 2.05826 2.05611 2.12732 2.09975 2.14957 2.11684 2.01678 2.04878 2.03090 2.20351 2.13275 2.05086 2.09957 1.93533 1.93534 1.92485 1.85700 1.90491 1.90490 2.15660 2.03285 2.09373 2.10665 2.19761 1.97892 -3.14105 0.00031 0.00014 3.14151 -3.14143 0.00016 0.00057 -3.14102 -0.00041 3.14126 3.14139 -0.00013 3.13999 0.00103 -0.00180 -3.14076 -0.00023 3.14129 -3.14157 -0.00005 1.02967 -1.02932 -3.14141 -2.11217 2.11202 -0.00007 -3.13991 -0.00111 0.00168 3.14048 0.00104 -0.00091 -0.00082 -0.00101 0.00054 -0.00011 -0.00005 0.00011 -0.00021 -0.00005 0.00006 0.00006 -0.00019 0.00005 -0.00001 -0.00005 -0.00031 0.00036 -0.00012 -0.00008 0.00020 0.00028 0.00026 -0.00053 -0.00050 0.00012 0.00038 0.00004 0.00003 0.00019 -0.00011 -0.00008 -0.00008 -0.00012 0.00037 -0.00025 -0.00040 0.00030 0.00011 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00004 0.00007 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00000 -0.00006 0.00005 -0.00007 0.00005 0.00222 0.00073 -0.00103 -0.00071 0.00024 -0.00179 -0.00006 0.00000 -0.00007 0.00024 -0.00020 -0.00020 -0.00021 -0.00019 -0.00008 -0.00089 -0.00059 0.00148 0.00016 -0.00030 0.00013 -0.00042 0.00028 0.00014 -0.00056 0.00012 0.00044 -0.00057 -0.00057 0.00073 0.00010 0.00015 0.00014 -0.00164 0.00040 0.00124 -0.00102 0.00004 0.00098 0.00014 0.00008 0.00003 -0.00002 0.00003 0.00002 0.00014 0.00013 -0.00010 -0.00008 -0.00005 -0.00003 -0.00038 0.00025 -0.00043 0.00020 -0.00005 -0.00008 0.00001 -0.00001 -0.00027 0.00033 0.00003 -0.00033 0.00026 -0.00003 0.00040 -0.00027 0.00041 -0.00026 0.00049 -0.00110 -0.00172 -0.00160 0.00120 0.00082 -0.00007 0.00034 -0.00058 -0.00039 0.00033 0.00032 -0.00042 0.00023 -0.00005 0.00049 -0.00085 0.00036 0.00006 -0.00066 0.00060 0.00127 0.00096 -0.00223 -0.00157 0.00000 0.00157 0.00049 0.00047 0.00074 -0.00119 -0.00031 -0.00028 0.00000 0.00209 -0.00209 -0.00083 0.00096 -0.00011 -0.00192 -0.00102 -0.00073 0.00018 -0.00063 -0.00059 -0.00188 -0.00183 0.00152 0.00127 0.00070 0.00045 0.00576 -0.00377 0.00654 -0.00299 0.00091 0.00116 -0.00010 0.00015 -0.00097 -0.00010 -0.00055 0.00002 0.00089 0.00045 -0.00616 0.00396 -0.00620 0.00392 0.00272 -0.00037 -0.00275 -0.00231 0.00144 -0.00097 -0.00013 0.00033 -0.00065 -0.00015 0.00013 0.00012 -0.00063 0.00004 -0.00013 -0.00040 -0.00143 0.00184 0.00022 -0.00095 0.00073 0.00085 0.00124 -0.00209 -0.00214 0.00013 0.00201 -0.00008 -0.00010 0.00147 -0.00109 -0.00017 -0.00014 -0.00163 0.00248 -0.00085 -0.00186 0.00098 0.00086 -0.00178 -0.00093 -0.00069 0.00016 -0.00060 -0.00057 -0.00174 -0.00171 0.00142 0.00120 0.00064 0.00042 0.00537 -0.00352 0.00610 -0.00279 0.00085 0.00108 -0.00009 0.00014 -0.00124 0.00022 -0.00052 -0.00031 0.00116 0.00041 -0.00577 0.00369 -0.00580 0.00366 2.50150 2.39815 2.72584 2.58652 2.60966 2.70965 1.93455 2.60411 2.83319 2.06273 2.08696 2.08695 2.08365 2.73561 2.05814 2.05571 2.12589 2.10159 2.14979 2.11589 2.01751 2.04963 2.03214 2.20142 2.13061 2.05099 2.10158 1.93526 1.93524 1.92632 1.85591 1.90474 1.90476 2.15497 2.03534 2.09288 2.10480 2.19860 1.97977 3.14035 -0.00062 -0.00055 -3.14152 3.14115 -0.00041 -0.00117 3.14046 0.00101 -3.14073 -3.14115 0.00029 -3.13783 -0.00250 0.00431 3.13963 0.00062 -3.14081 3.14153 0.00009 1.02843 -1.02910 3.14125 -2.11248 2.11318 0.00034 3.13751 0.00258 -0.00412 -3.13905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001038 0.000287 0.006138 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.551797e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 3 9 5 8 6 9 15 6 7 10 11 12 13 9 14 1.3223 1.2692 1.4439 1.3699 1.3802 1.4344 1.0238 1.3779 1.4996 1.0916 1.1043 1.1043 1.103 1.4476 1.0892 -DE/DX = 0.001|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 1 5 6 6 9 3 3 6 4 4 5 5 5 5 11 11 12 3 3 9 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 8 8 9 15 15 6 7 7 5 10 10 11 12 13 12 13 13 9 14 14 4 8 8 117.8064 121.8865 120.307 123.1612 121.286 115.5528 117.3862 116.3619 126.252 122.1977 117.5058 120.2966 110.8863 110.8866 110.286 106.3982 109.1433 109.1428 123.5643 116.474 119.9617 120.7023 125.9139 113.3836 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 1 1 8 8 1 1 5 5 9 9 15 15 6 6 15 15 3 3 7 7 3 3 3 6 6 6 3 3 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 6 7 6 7 9 14 9 14 5 10 5 10 2 8 2 8 4 10 4 10 11 12 13 11 12 13 2 4 2 180.0311 0.0179 0.0083 -180.0048 180.0091 0.0094 0.0328 180.0331 -0.0232 -180.019 -180.0115 -0.0073 -180.0919 0.0587 -0.103 180.0476 -0.0131 -180.0174 180.0015 -0.0028 58.9958 -58.9758 180.0102 -121.0187 121.0098 -0.0043 180.0962 -0.0637 0.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,6,8,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:15O1O1NNC3C3CC3C3HHHHHH/rB:;s1;;s3;s4s5;s5;s3;s2s4s8;s6;s7;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 4.657699 0.000000 1.232465 3.611940 0.000000 4.044856 2.269285 2.812979 0.000000 2.306818 4.060721 1.439119 2.402734 0.000000 3.545054 3.535143 2.435886 1.383564 1.372806 0.000000 2.719339 5.548199 2.490758 3.787683 1.487865 2.518623 0.000000 2.263691 2.398567 1.350946 2.432151 2.397820 2.770248 3.728314 0.000000 3.599285 1.211724 2.471120 1.453651 2.854124 2.473866 4.340265 1.440913 0.000000 4.453766 4.398745 3.442050 2.130937 2.153448 1.098497 2.769891 3.868671 3.454614 0.000000 2.700160 6.023959 2.781946 4.429068 2.147898 3.250969 1.104224 4.057150 4.828704 3.546263 0.000000 2.699641 6.023755 2.781773 4.429067 2.147902 3.250995 1.104225 4.057014 4.828785 3.546283 1.761541 0.000000 3.805266 6.076992 3.438016 4.052165 2.163933 2.672032 1.095781 4.555766 4.906841 2.462587 1.778223 1.778224 0.000000 2.547677 2.694133 2.117079 3.423060 3.401311 3.869002 4.606898 1.098827 2.164584 4.967368 4.810546 4.810278 5.520772 0.000000 5.067453 2.482875 3.835557 1.022602 3.325799 2.096354 4.611828 3.362377 2.136123 2.416877 5.281852 5.281809 4.697783 4.270310 0.000000 3.2453678 1.3925875 0.9803622 -9.98376 -9.96705 -9.94565 -9.91380 -1.09316 -0.98795 -0.89779 -0.82051 -0.75404 -0.65592 -0.64148 -0.60915 -0.53222 -0.51487 -0.46629 -0.45530 -0.43895 -0.40043 -0.39369 -0.38486 -0.38148 -0.36648 -0.36052 -0.31987 -0.23403 -0.22641 -0.21989 -0.20814 -0.10234 -0.04404 0.02521 0.04904 0.08247 0.09753 0.11075 0.12331 0.13610 0.15301 0.15379 0.15868 0.16525 0.21461 0.22397 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3.772111 0.000000 3.695141 1.269241 2.482971 1.434397 2.899212 2.475549 4.395430 1.447599 0.000000 4.507706 4.468979 3.416321 2.118568 2.146561 1.091631 2.827940 3.860446 3.439201 0.000000 2.691917 6.121175 2.790450 4.455951 2.156171 3.288515 1.104301 4.090835 4.872316 3.597707 0.000000 2.691409 6.120789 2.790312 4.455912 2.156176 3.288473 1.104302 4.090693 4.872481 3.597606 1.768476 0.000000 3.823811 6.180377 3.433260 4.073595 2.147607 2.697870 1.102954 4.582548 4.938512 2.506073 1.798561 1.798557 0.000000 2.558259 2.737359 2.096053 3.415630 3.407794 3.857446 4.597332 1.089186 2.203803 4.948883 4.785584 4.785192 5.505197 0.000000 5.125307 2.529612 3.803367 1.023790 3.341678 2.102559 4.665254 3.328395 2.091056 2.417836 5.321929 5.321818 4.736234 4.257891 0.000000 3.2204956 1.3409283 0.9523571 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2140 LenP2D= 8060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.94D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.218980550008 -453.181691746846 0.037288803163 -452.933268293635 0.248423453210 -453.109058541702 -0.175790248066 -453.407501618465 -0.298443076764 -453.290520790232 0.116980828234 -453.437699397892 -0.147178607661 -453.461188439964 -0.023489042071 -453.467665744617 -0.006477304654 -453.468196576089 -0.000530831472 -453.468223530405 -0.000026954316 -453.468230222861 -0.000006692455 -453.468231820986 -0.000001598125 -453.468202733596 0.000029087390 -453.468202647554 0.000000086041 -453.468202786757 -0.000000139202 -453.468202835026 -0.000000048269 -453.468202846601 -0.000000011575 -453.468202847229 -0.000000000629 -453.468202847305 -0.000000000076 -453.468202847315 -0.000000000010 -453.468202847313 0.000000000002 -453.468202847 22 4.520426580013e+02 -1.937076034674e+03 5.932061100783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783110. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.67921544e-01 1.85887047e+00 6.09763130e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.073786081 -0.071445994 -0.000037884 0.080683577 -0.024300006 0.000027495 0.055253751 0.064923126 0.000022439 -0.019856996 -0.000967328 0.000055752 -0.006434620 0.014519445 0.000003681 0.009784810 0.002269571 0.000003655 -0.011050224 -0.008248022 -0.000002149 0.027744315 -0.009557400 0.000059827 -0.061134872 0.033741964 -0.000138000 0.000581502 -0.004716295 0.000000936 -0.000721122 -0.000958663 0.000700736 -0.000717888 -0.000958593 -0.000699431 0.003167949 0.004672386 0.000001624 -0.006899976 0.004321909 0.000001643 0.003385875 -0.003296098 -0.000000323 0.080683577 0.026558009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.483248996984 -453.483295504690 -0.000046507706 -453.482923719582 0.000371785108 -453.483331614856 -0.000407895274 -453.483364839651 -0.000033224795 -453.483365764110 -0.000000924459 -453.483366012597 -0.000000248487 -453.483366033157 -0.000000020560 -453.483366033879 -0.000000000722 -453.483366033953 -0.000000000074 -453.483366033955 -0.000000000001 -453.483366033963 -0.000000000008 -453.483366034 12 4.515241465649e+02 -1.925114406456e+03 5.875818889849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782569. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -18.768403 -18.743958 -14.157416 -14.078114 -10.023714 -9.991177 -9.978482 -9.956323 -9.918943 -1.032050 -0.963199 -0.900031 -0.813639 -0.755065 -0.665423 -0.641786 -0.612352 -0.533028 -0.518786 -0.460308 -0.450149 -0.439489 -0.397039 -0.390065 -0.389571 -0.377638 -0.364812 -0.360996 -0.317584 -0.227475 -0.226939 -0.214886 -0.210261 -0.112026 -0.055227 0.019236 0.037620 0.077936 0.085587 0.100676 0.113395 0.128741 0.141061 0.147261 0.151721 0.157892 0.204168 0.221405 0.230556 0.257192 0.260755 0.270529 0.281639 0.305963 0.309619 0.320709 0.325338 0.348057 0.348823 0.381329 0.388680 0.409471 0.439760 0.485896 0.507024 0.521282 0.550493 0.573948 0.619442 0.631614 0.692994 0.703921 0.721720 0.766865 0.769188 0.790229 0.814088 0.838131 0.883970 0.890381 0.910532 0.925272 1.010204 1.029940 1.052829 1.085852 1.144811 1.199473 1.264615 1.301293 1.461496 1.641167 1.685944 22.298658 22.342568 22.569734 22.578139 22.639003 31.347117 31.446985 41.511020 41.553739 29.118813 29.117829 22.046394 22.044616 15.958481 15.955620 15.956197 15.953984 15.956039 2.347268 2.346933 2.226836 2.268537 1.714092 1.652115 1.798110 1.693524 1.555592 1.523997 1.561583 1.292931 1.956576 1.635792 1.344069 1.433566 1.294134 1.632009 2.147030 1.506093 2.386799 1.920111 2.443881 1.972521 2.108898 1.851110 1.329320 2.205505 1.428066 2.160693 2.379240 1.531352 1.223756 1.686871 1.418110 0.828239 1.586151 1.505719 1.409902 1.925820 1.204607 1.343497 2.210072 1.975764 2.129895 1.367995 2.216080 2.038773 1.933384 1.313929 1.817300 1.477991 2.170022 2.493109 3.098744 3.062241 2.071745 2.880551 2.372253 2.282913 2.333178 2.188846 2.414892 2.842079 2.663533 2.706790 2.796724 2.561969 2.543534 2.861785 2.635361 2.895497 2.774510 2.841000 2.948798 2.522663 2.618433 2.906413 2.689848 3.225891 2.871081 3.891125 5.130406 5.189360 57.406359 57.408412 57.389058 57.403450 57.385930 80.073187 80.071087 105.846857 105.844120 4.515241465649D+02 PT228.400S 2018-04-15T13:27:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.276039 -0.217530 0.058583 -0.360106 0.427711 -0.301679 -0.771651 -0.342170 0.173250 0.258012 0.255382 0.255401 0.221242 0.280508 0.339086 0.00000 -9.99118 -9.97848 -9.95632 -9.91894 -1.03205 -0.96320 -0.90003 -0.81364 -0.75507 -0.66542 -0.64179 -0.61235 -0.53303 -0.51879 -0.46031 -0.45015 -0.43949 -0.39704 -0.39007 -0.38957 -0.37764 -0.36481 -0.36100 -0.31758 -0.22747 -0.22694 -0.21489 -0.21026 -0.11203 -0.05523 0.01924 0.03762 0.07794 0.08559 0.10068 0.11339 0.12874 0.14106 0.14726 0.15172 0.15789 0.20417 0.22140 0.23056 0.25719 0.26075 0.27053 0.28164 0.30596 0.30962 0.32071 0.32534 0.34806 0.34882 0.38133 0.38868 0.40947 0.43976 0.48590 0.50702 0.52128 0.55049 0.57395 0.61944 0.63161 0.69299 0.70392 0.72172 0.76686 0.76919 0.79023 0.81409 0.83813 0.88397 0.89038 0.91053 0.92527 1.01020 1.02994 1.05283 1.08585 1.14481 1.19947 1.26461 1.30129 1.46150 1.64117 1.68594 22.29866 22.34257 22.56973 22.57814 22.63900 31.34712 31.44699 41.51102 41.55374 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 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 -18.76840 -18.74396 -14.15742 -14.07811 -10.02371 -9.99118 -9.97848 -9.95632 -9.91894 -1.03205 -0.96320 -0.90003 -0.81364 -0.75507 -0.66542 -0.64179 -0.61235 -0.53303 -0.51879 -0.46031 -0.45015 -0.43949 -0.39704 -0.39007 -0.38957 -0.37764 -0.36481 -0.36100 -0.31758 -0.22747 -0.22694 -0.21489 -0.21026 -0.11203 -0.05523 0.01924 0.03762 0.07794 0.08559 0.10068 0.11339 0.12874 0.14106 0.14726 0.15172 0.15789 0.20417 0.22140 0.23056 0.25719 0.26075 0.27053 0.28164 0.30596 0.30962 0.32071 0.32534 0.34806 0.34882 0.38133 0.38868 0.40947 0.43976 0.48590 0.50702 0.52128 0.55049 0.57395 0.61944 0.63161 0.69299 0.70392 0.72172 0.76686 0.76919 0.79023 0.81409 0.83813 0.88397 0.89038 0.91053 0.92527 1.01020 1.02994 1.05283 1.08585 1.14481 1.19947 1.26461 1.30129 1.46150 1.64117 1.68594 22.29866 22.34257 22.56973 22.57814 22.63900 31.34712 31.44699 41.51102 41.55374 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08395 0.01839 0.02474 -0.07838 -0.01191 0.00189 -0.03590 0.02501 -0.00465 -0.00145 0.03020 -0.00007 -0.05838 0.02770 -0.00003 0.00164 0.00000 -0.01264 0.01647 0.00000 0.00020 0.00000 -0.00055 0.00000 0.00000 0.00000 -0.00863 0.00004 -0.02050 0.03068 0.01070 0.01568 -0.00838 0.03005 -0.01971 0.00001 0.00215 -0.01091 -0.00002 0.01535 0.00909 -0.00009 0.01405 0.00107 0.01061 -0.00002 -0.00883 -0.00062 -0.00414 -0.00021 0.00588 -0.00003 -0.00405 0.00754 -0.01047 -0.00386 -0.00003 -0.00597 -0.03093 0.00735 -0.00003 0.00554 0.00002 0.00159 0.00037 -0.00848 -0.00219 -0.00988 -0.00726 0.00543 -0.00867 0.01260 -0.00491 -0.00609 -0.02044 -0.00001 -0.00299 -0.00580 -0.00241 -0.00527 0.01386 -0.00740 0.14259 -0.04557 -0.00178 -0.00002 0.00010 -0.00069 0.00116 -0.00489 -0.00015 -1.71176 0.25480 0.45933 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 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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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13275 0.85892 0.98156 0.97030 1.09823 1.08177 1.10600 0.33341 0.32645 0.41703 1.13254 0.85917 0.97523 0.85675 1.02404 1.29308 1.05406 0.22205 0.44765 0.39087 1.15948 0.83074 0.87282 0.65083 1.00615 0.98677 0.99721 0.04324 0.08341 0.35285 1.15920 0.83111 0.83530 0.70791 0.98524 0.99447 1.13049 0.07240 0.16627 0.45105 1.17435 0.81424 0.76683 0.26438 0.92845 0.78972 0.85624 -0.10491 -0.12084 0.20490 1.17434 0.81427 0.76161 0.45457 0.83786 0.97644 0.79481 0.06985 0.19537 0.22080 1.17417 0.81436 0.72481 0.71509 0.85330 0.94069 0.94713 0.12449 0.21422 0.23901 1.17428 0.81430 0.76339 0.45865 0.79812 0.97038 0.85148 0.04816 0.19282 0.22575 1.17451 0.81427 0.79045 0.20400 0.89138 0.83493 0.78217 0.05918 0.09985 0.18104 0.51196 0.22700 0.50355 0.23584 0.50354 0.23582 0.50837 0.27987 0.50238 0.20831 0.48589 0.16902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.306432 -0.255426 0.016501 -0.333435 0.426636 -0.299926 -0.747263 -0.297331 0.168227 0.261038 0.260611 0.260637 0.211764 0.289316 0.345084 0.00000 -9.04264132e-01 2.03650944e+00 8.78218002e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2984 5.1763 0.0022 5.6636 -63.8936 -46.5813 -53.0184 -1.6996 0.0026 -0.0013 -9.3958 7.9164 1.4794 -1.6996 0.0026 -0.0013 -43.1933 18.2204 -0.0134 20.7216 21.7692 0.0109 1.6356 -4.6973 -0.0042 0.0057 -1105.1116 -384.3418 -57.5463 24.7720 -0.0058 -3.8958 -0.0349 -0.0278 -0.0360 -228.7334 -167.0662 -88.0406 -0.0175 -0.0167 5.6197 0 -453.483366 4.959E-9 6.259E-4 -6.9855551,5.8856567,1.0998984,-1.2636256,0.0019319,-0.0009605 C01 [X(C5H6N2O2)] -0.9042641 2.0365094 0.0008782 @ -0.000650908 -0.000815421 0.000000764 -0.000845540 0.000437019 0.000132902 0.001603968 0.001862181 -0.000007500 0.000936951 -0.000385643 0.000093604 0.000248254 -0.001670393 0.000000385 -0.000994778 0.000874155 0.000011373 0.000522788 0.000643557 -0.000001895 -0.001485766 -0.000249955 0.000090329 0.000638019 -0.000508332 -0.000327718 0.000135619 -0.000013941 -0.000000054 -0.000088224 -0.000048021 -0.000002138 -0.000084891 -0.000048760 0.000003941 -0.000083951 -0.000210388 0.000002238 0.000282485 0.000078224 0.000009485 -0.000134027 0.000055719 -0.000005717 120.06569999999999 AuxInfo=1/0/N:7,6,8,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:15O1O1NNC3C3CC3C3HHHHHH/rB:;s1;;s3;s4s5;s5;s3;s2s4s8;s6;s7;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000287283 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:7,6,8,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:15O1O1NNC3C3CC3C3HHHHHH/rB:;s1;;s3;s4s5;s5;s3;s2s4s8;s6;s7;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26093.inp" -scrdir="/scratch/" chk=000287283-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 000287283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (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| 0.001859 0.000626 0.003516 0.001364 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.192686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.5249602660 102 240 102 33 33 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,6,8,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:15O1O1NNC3C3CC3C3HHHHHH/rB:;s1;;s3;s4s5;s5;s3;s2s4s8;s6;s7;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 4.773220 0.000000 1.322297 3.661454 0.000000 4.101601 2.351081 2.779814 0.000000 2.369525 4.167121 1.443910 2.414566 0.000000 3.603775 3.619233 2.411150 1.380213 1.377857 0.000000 2.732173 5.664319 2.501325 3.827768 1.499603 2.567292 0.000000 2.353511 2.421154 1.369948 2.408578 2.440911 2.769326 3.772111 0.000000 3.695141 1.269242 2.482970 1.434398 2.899212 2.475549 4.395430 1.447599 0.000000 4.507706 4.468980 3.416320 2.118568 2.146561 1.091631 2.827941 3.860447 3.439202 0.000000 2.691917 6.121175 2.790450 4.455951 2.156172 3.288515 1.104301 4.090835 4.872316 3.597707 0.000000 2.691410 6.120789 2.790312 4.455912 2.156176 3.288472 1.104301 4.090693 4.872481 3.597606 1.768477 0.000000 3.823811 6.180377 3.433260 4.073595 2.147606 2.697869 1.102954 4.582548 4.938512 2.506073 1.798561 1.798556 0.000000 2.558259 2.737359 2.096054 3.415630 3.407795 3.857446 4.597332 1.089185 2.203802 4.948883 4.785584 4.785192 5.505196 0.000000 5.125308 2.529613 3.803367 1.023790 3.341678 2.102560 4.665255 3.328396 2.091057 2.417836 5.321929 5.321818 4.736234 4.257891 0.000000 C5H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,6,8,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.1,9.1/rA:15O1O1NNC3C3CC3C3HHHHHH/rB:;s1;;s3;s4s5;s5;s3;s2s4s8;s6;s7;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 3.2204952 1.3409280 0.9523569 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= 2211 NPrTT= 11532 LenC2= 2140 LenP2D= 8060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.94D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.215966400969 -453.168105167469 0.047861233500 -453.119412823292 0.048692344178 -450.965675082609 2.153737740683 -450.965636483869 0.000038598739 -450.784248597957 0.181387885912 -451.326301020369 -0.542052422412 -434.240150995169 17.086150025200 -449.417664650050 -15.177513654881 -453.249364711631 -3.831700061582 -452.026579324626 1.222785387006 -453.301514422863 -1.274935098238 -453.278526046204 0.022988376659 -453.469573172340 -0.191047126137 -453.482446210556 -0.012873038215 -453.483227652691 -0.000781442135 -453.483351616366 -0.000123963675 -453.483360197732 -0.000008581365 -453.483366328605 -0.000006130874 -453.483366800272 -0.000000471667 -453.483366981662 -0.000000181390 -453.483367019508 -0.000000037846 -453.483367021733 -0.000000002225 -453.483367022091 -0.000000000358 -453.483367022112 -0.000000000020 -453.483367022 25 4.515241365394e+02 -1.925114310763e+03 5.875818469353e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14782737. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14775237. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 5.50D+02 1.62D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 4.39D+02 4.78D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 1.41D+00 2.17D-01. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 8.75D-04 5.58D-03. 36 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 1.77D-07 5.76D-05. 6 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 1.60D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 7.62D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.82D-15 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.743 -3.874 83.274 0.001 0.001 34.705 329.647 -46.955 191.289 0.018 0.014 50.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT299S 2018-04-15T13:28:40.000+02:00 -18.76840 -18.74396 -14.15742 -14.07811 -10.02371 -9.99118 -9.97848 -9.95632 -9.91894 -1.03205 -0.96320 -0.90003 -0.81364 -0.75507 -0.66542 -0.64179 -0.61235 -0.53303 -0.51879 -0.46031 -0.45015 -0.43949 -0.39704 -0.39007 -0.38957 -0.37764 -0.36481 -0.36100 -0.31758 -0.22747 -0.22694 -0.21489 -0.21026 -0.11203 -0.05523 0.01924 0.03762 0.07794 0.08559 0.10068 0.11339 0.12874 0.14106 0.14726 0.15172 0.15789 0.20417 0.22140 0.23055 0.25719 0.26075 0.27053 0.28164 0.30596 0.30962 0.32071 0.32533 0.34806 0.34882 0.38133 0.38868 0.40947 0.43976 0.48590 0.50702 0.52128 0.55049 0.57395 0.61944 0.63161 0.69300 0.70392 0.72172 0.76686 0.76919 0.79023 0.81409 0.83813 0.88397 0.89038 0.91053 0.92527 1.01020 1.02994 1.05283 1.08585 1.14481 1.19947 1.26461 1.30129 1.46150 1.64117 1.68594 22.29866 22.34257 22.56973 22.57814 22.63900 31.34712 31.44699 41.51102 41.55374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.306432 -0.255426 0.016502 -0.333437 0.426639 -0.299930 -0.747267 -0.297334 0.168231 0.261038 0.260612 0.260638 0.211764 0.289317 0.345085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.306432 -0.255426 0.016502 0.011648 0.426639 -0.038892 -0.014253 -0.008018 0.168231 0.00000 -8.97022490e-01 -2.03971170e+00 -5.31642242e-04 1.16743283e+02 -3.87358693e+00 8.32738593e+01 9.97249657e-04 1.46122617e-03 3.47046033e+01 -0.0006 -0.0003 0.0006 2.9047 6.8232 13.7489 114.0622 158.0492 193.0037 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 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 114.0525 158.0402 192.9992 296.9910 302.5375 369.1249 423.3892 444.7806 524.1373 568.6304 629.6355 680.4984 719.6804 728.9643 751.1736 808.4014 868.1718 897.3746 993.4498 1050.9005 1154.2158 1204.0696 1228.9032 1236.1250 1322.4189 1341.8559 1399.7503 1413.1390 1437.8646 1442.5024 1469.5401 1630.6839 1673.9923 2994.8875 3076.9672 3105.4479 3185.4632 3230.3278 3533.6623 4.7812 1.0333 6.7940 3.9706 2.9794 11.4986 2.9087 6.5998 7.4251 5.3460 1.8753 3.5061 2.0000 6.2086 5.5425 1.6550 1.3265 3.1190 1.5714 1.4405 1.9540 9.8673 1.7749 2.9383 1.9934 2.8317 2.1507 1.4819 3.5168 1.0433 1.0884 4.9589 6.9317 1.0362 1.0976 1.1004 1.0948 1.0930 1.0785 0.0366 0.0152 0.1491 0.2063 0.1607 0.9231 0.3072 0.7693 1.2018 1.0185 0.4380 0.9566 0.6103 1.9438 1.8426 0.6372 0.5891 1.4798 0.9137 0.9373 1.5337 8.4285 1.5793 2.6452 2.0539 3.0041 2.4827 1.7436 4.2838 1.2790 1.3849 7.7691 11.4446 5.4758 6.1228 6.2523 6.5450 6.7197 7.9348 0.7413 0.1914 2.4370 4.7116 1.8286 13.9678 12.8991 16.8412 3.7175 0.6479 56.0194 0.3131 66.8041 11.2742 0.8972 49.3548 15.0466 6.3784 5.0088 6.6888 18.7050 116.5720 8.9625 9.5595 12.9969 33.2520 37.8890 14.0432 11.7453 14.7423 12.3294 439.5363 155.1570 13.9744 8.8684 12.0082 2.4659 4.2916 76.1001 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 0.28 0.00 0.00 -0.08 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.18 -0.20 -0.03 0.41 0.20 0.03 0.41 0.00 0.00 0.40 0.00 0.00 -0.02 0.00 0.00 -0.31 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.49 0.31 0.06 -0.49 0.31 0.00 0.00 -0.55 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.35 0.00 0.00 0.23 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.50 0.00 0.00 -0.11 0.00 0.00 0.13 -0.01 -0.11 -0.09 0.01 0.11 -0.09 0.00 0.00 0.09 0.00 0.00 -0.61 0.00 0.00 0.33 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 0.34 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.18 0.37 0.11 -0.27 -0.37 -0.11 -0.27 0.00 0.00 -0.38 0.00 0.00 -0.19 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