Gaussian 09 GINC-KIMIK2079 CBGUSER 000259360 EM64L-G09RevD.01 21-Feb-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 98.08160000000001 0 1 AuxInfo=1/0/N:8,4,7,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:15NCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s6s7;s2;s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20905.inp" -scrdir="/scratch/" chk=000259360.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 000259360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 2 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 (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 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 2 3 6 4 9 10 5 7 5 11 12 8 13 8 14 15 1.4841 1.4225 1.3832 1.5264 1.1098 1.1098 1.4577 1.3923 1.354 1.0732 1.0771 1.4066 1.0716 1.426 1.0699 1.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 9 1 1 5 2 2 5 3 3 4 1 1 8 3 3 8 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 6 6 4 9 10 9 10 10 5 7 7 5 11 11 4 12 12 8 13 13 8 14 14 7 15 15 111.0966 138.9187 109.9847 100.9885 111.403 111.4037 112.1802 112.1812 108.5904 107.0582 107.4216 145.5201 111.6028 120.0797 128.3175 109.2538 122.693 128.0532 106.2799 124.1169 129.6032 106.8784 127.0942 126.0275 109.4355 125.3822 125.1823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 2 2 6 6 2 2 3 3 1 1 9 9 10 10 1 1 7 7 1 1 5 5 2 2 11 11 1 1 13 13 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 2 2 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 4 9 10 4 9 10 5 7 5 7 8 13 8 13 5 11 5 11 5 11 4 12 4 12 8 14 8 14 3 12 3 12 7 15 7 15 6 15 6 15 -0.0071 -119.2927 119.2801 -179.958 60.7564 -60.6708 0.0068 -179.977 179.9725 -0.0113 179.9677 -0.0471 0.0165 -179.9983 0.005 -179.9926 118.7302 -61.2674 -118.7215 61.2808 -0.0034 179.9917 179.9693 -0.0356 0.0013 -179.9914 -179.9713 0.036 -0.0012 -179.996 179.9962 0.0014 -0.0156 179.9886 -179.9997 0.0046 0.0089 -179.9954 -179.9983 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 100 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= 1953 NPrTT= 10059 LenC2= 1926 LenP2D= 7448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00795 0.01135 0.01365 0.01574 0.01713 0.01854 0.01943 0.01962 0.02006 0.02124 0.05159 0.07068 0.08195 0.09224 0.11506 0.16000 0.16000 0.16002 0.16032 0.22124 0.23743 0.24481 0.25314 0.28712 0.31426 0.32623 0.32638 0.34464 0.36443 0.36849 0.37015 0.37141 0.37876 0.38861 0.41096 0.42315 0.45371 0.49890 0.51819 RFO step: Lambda=-9.16284690D-06. 1 2 3 0.00156615 0.00000347 0.00000000 0.00000364 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.78883 2.66490 2.62117 2.89385 2.09248 2.09247 2.75982 2.65783 2.59702 2.06265 2.06209 2.66568 2.05753 2.72468 2.05853 2.05961 1.94726 2.41580 1.92012 1.77543 1.94279 1.94275 1.95778 1.95779 1.88704 1.87084 1.88154 2.53080 1.92306 2.13387 2.22626 1.90818 2.16778 2.20722 1.86865 2.14242 2.27212 1.86053 2.21273 2.20992 1.89394 2.18473 2.20451 -0.00006 -2.08835 2.08823 -3.14110 1.05379 -1.05282 0.00004 -3.14132 3.14124 -0.00012 3.14136 -0.00053 0.00031 -3.14158 0.00006 -3.14151 2.07772 -1.06385 -2.07755 1.06406 0.00001 3.14155 3.14121 -0.00043 -0.00012 -3.14154 -3.14132 0.00045 -0.00005 -3.14158 3.14152 -0.00001 -0.00038 3.14136 3.14154 0.00009 0.00031 -3.14143 -3.14146 -0.00001 -0.00009 -0.00101 0.00051 -0.00009 0.00008 0.00009 -0.00015 0.00011 0.00011 -0.00042 -0.00047 -0.00018 -0.00050 -0.00030 -0.00061 -0.00037 0.00025 -0.00018 -0.00008 -0.00008 0.00013 0.00014 -0.00006 -0.00005 -0.00007 0.00002 0.00014 -0.00016 -0.00024 0.00060 -0.00036 0.00004 0.00052 -0.00056 0.00002 -0.00024 0.00022 0.00009 -0.00020 0.00011 -0.00017 -0.00002 0.00019 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00126 -0.00084 -0.00028 0.00036 0.00006 0.00006 -0.00106 -0.00014 0.00072 -0.00016 0.00018 -0.00027 0.00029 0.00051 0.00016 -0.00010 0.00067 -0.00122 0.00055 -0.00066 0.00027 0.00026 0.00026 0.00025 -0.00036 0.00048 0.00043 -0.00091 0.00032 0.00148 -0.00180 -0.00080 0.00202 -0.00122 -0.00080 -0.00064 0.00143 -0.00099 -0.00024 0.00123 0.00081 -0.00104 0.00023 0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00008 0.00002 0.00008 0.00002 0.00000 -0.00001 0.00005 0.00005 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00005 -0.00004 0.00002 0.00008 0.00003 0.00005 -0.00001 0.00009 -0.00289 0.00148 -0.00030 0.00023 0.00024 0.00008 0.00054 0.00035 -0.00093 -0.00137 -0.00016 -0.00142 -0.00080 -0.00166 -0.00077 0.00062 -0.00001 -0.00060 0.00027 0.00153 0.00158 -0.00118 -0.00116 -0.00089 -0.00030 0.00035 -0.00005 -0.00131 0.00363 -0.00231 0.00073 0.00309 -0.00382 0.00081 -0.00173 0.00092 0.00076 -0.00122 0.00046 -0.00131 0.00007 0.00125 0.00000 0.00053 -0.00047 -0.00040 0.00013 -0.00087 0.00007 -0.00004 0.00035 0.00024 -0.00047 0.00021 -0.00086 -0.00018 -0.00008 0.00001 0.00132 0.00141 -0.00156 -0.00147 -0.00012 -0.00004 0.00006 0.00014 0.00046 -0.00003 0.00028 -0.00021 0.00013 0.00004 0.00003 -0.00005 0.00114 0.00053 0.00040 -0.00021 -0.00100 -0.00038 -0.00050 0.00012 -0.00117 -0.00374 0.00119 0.00006 0.00029 0.00030 -0.00098 0.00040 0.00107 -0.00109 -0.00119 -0.00043 -0.00113 -0.00028 -0.00149 -0.00088 0.00128 -0.00123 -0.00005 -0.00039 0.00180 0.00184 -0.00092 -0.00091 -0.00125 0.00018 0.00078 -0.00096 -0.00099 0.00510 -0.00411 -0.00007 0.00511 -0.00504 0.00001 -0.00237 0.00236 -0.00023 -0.00146 0.00169 -0.00051 -0.00097 0.00148 0.00001 0.00049 -0.00043 -0.00039 0.00009 -0.00083 0.00005 -0.00007 0.00033 0.00022 -0.00039 0.00023 -0.00079 -0.00016 -0.00008 0.00000 0.00137 0.00145 -0.00159 -0.00151 -0.00010 -0.00003 0.00009 0.00016 0.00043 -0.00003 0.00023 -0.00022 0.00011 0.00004 0.00003 -0.00004 0.00104 0.00049 0.00036 -0.00020 -0.00091 -0.00035 -0.00046 0.00011 2.78766 2.66116 2.62236 2.89391 2.09277 2.09277 2.75884 2.65823 2.59810 2.06156 2.06090 2.66525 2.05640 2.72440 2.05703 2.05874 1.94855 2.41457 1.92007 1.77504 1.94458 1.94459 1.95686 1.95687 1.88579 1.87102 1.88232 2.52985 1.92206 2.13897 2.22216 1.90811 2.17289 2.20219 1.86866 2.14006 2.27447 1.86030 2.21127 2.21161 1.89343 2.18376 2.20599 -0.00004 -2.08786 2.08780 -3.14149 1.05387 -1.05364 0.00009 -3.14139 3.14157 0.00010 3.14097 -0.00029 -0.00047 3.14144 -0.00002 -3.14151 2.07910 -1.06239 -2.07915 1.06254 -0.00009 3.14152 3.14130 -0.00027 0.00031 -3.14157 -3.14109 0.00022 0.00007 -3.14154 3.14155 -0.00006 0.00066 -3.14134 -3.14129 -0.00011 -0.00060 3.14141 3.14127 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001013 0.000226 0.007954 0.001566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108381e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 2 3 6 4 9 10 5 7 5 11 12 8 13 8 14 15 1.4758 1.4102 1.3871 1.5314 1.1073 1.1073 1.4604 1.4065 1.3743 1.0915 1.0912 1.4106 1.0888 1.4418 1.0893 1.0899 -DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0004 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 2 2 3 1 1 1 4 4 9 1 1 5 2 2 5 3 3 4 1 1 8 3 3 8 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 6 6 4 9 10 9 10 10 5 7 7 5 11 11 4 12 12 8 13 13 8 14 14 7 15 15 111.57 138.4152 110.0148 101.7248 111.3135 111.3112 112.1724 112.1728 108.1194 107.1914 107.8042 145.0044 110.183 122.2615 127.5556 109.3308 124.2047 126.4645 107.0655 122.7518 130.1827 106.6008 126.7803 126.6189 108.5147 125.1759 126.3093 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 3 3 3 6 6 6 2 2 6 6 2 2 3 3 1 1 9 9 10 10 1 1 7 7 1 1 5 5 2 2 11 11 1 1 13 13 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 2 2 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 4 9 10 4 9 10 5 7 5 7 8 13 8 13 5 11 5 11 5 11 4 12 4 12 8 14 8 14 3 12 3 12 7 15 7 15 6 15 6 -0.0034 -119.6538 119.6466 -179.9719 60.3776 -60.322 0.002 -179.9846 179.9798 -0.0068 179.9868 -0.0303 0.0179 180.0008 0.0036 -179.9952 119.0448 -60.954 -119.0351 60.9661 0.0004 179.9974 179.9782 -0.0248 -0.0069 -179.9968 -179.9845 0.0255 -0.0026 -179.9995 179.9961 -0.0008 -0.0219 -180.0135 -180.0032 0.0052 0.0179 180.0093 180.0078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 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 98.08160000000001 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79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15923 0.83103 0.83068 0.71256 0.97085 0.97896 1.12565 0.08983 0.13092 0.40931 1.17432 0.81427 0.73772 0.64156 0.75989 0.92613 0.95580 0.05818 0.11914 0.21054 1.17439 0.81416 0.76492 0.32094 0.94592 0.77393 0.86010 -0.12265 -0.20932 0.22390 1.17439 0.81422 0.75548 0.47616 0.94070 0.86632 0.80014 0.16815 -0.01257 0.26399 1.17438 0.81414 0.75859 0.49818 0.89762 0.96090 0.76816 0.05756 0.19393 0.23818 1.17432 0.81437 0.75719 0.43824 0.80009 0.96357 0.84972 0.03906 0.14946 0.26010 1.17429 0.81426 0.74607 0.51000 0.88826 0.94271 0.82364 0.05003 0.21541 0.27416 1.17436 0.81427 0.75433 0.47595 0.94306 0.87368 0.81568 0.18070 -0.02848 0.28043 0.50674 0.25428 0.50674 0.25427 0.51990 0.22935 0.51860 0.21725 0.51974 0.22357 0.52169 0.21693 0.52203 0.22857 -1.5657 -1.2468 -0.0004 2.0015 -42.4702 -39.7582 -51.2628 1.0389 0.0000 0.0004 2.0269 4.7389 -6.7658 1.0389 0.0000 0.0004 -1.3331 2.4014 0.0197 -1.0781 -1.1973 0.0035 -2.7887 -2.5201 0.0041 0.0004 -634.9041 -291.0093 -63.5913 0.4052 0.0002 -8.8457 0.0023 0.0019 0.0041 -154.7600 -144.8835 -68.6451 -0.0005 -0.0009 3.5433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,4,7,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:15NCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s6s7;s2;s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 1.475784 0.000000 1.410203 2.386804 0.000000 2.332702 1.531360 2.313068 0.000000 2.310622 2.384519 1.460433 1.374286 0.000000 1.387064 2.676583 2.291633 3.719433 3.556457 0.000000 2.275901 3.609737 1.406465 3.719426 2.734290 2.315268 0.000000 2.249930 3.722637 2.283811 4.367732 3.743567 1.410618 1.441841 0.000000 2.142883 1.107293 3.141149 2.202506 3.142051 3.078050 4.270387 4.229298 0.000000 2.142852 1.107290 3.141076 2.202508 3.141991 3.077752 4.270171 4.229090 1.792991 0.000000 3.381456 2.306705 3.376174 1.091510 2.215560 4.759505 4.777253 5.458615 2.719333 2.719402 0.000000 3.356253 3.444891 2.261714 2.204984 1.091213 4.516285 3.227454 4.467356 4.151367 4.151315 2.688158 0.000000 2.177957 3.080612 3.326622 4.391193 4.477711 1.088797 3.383165 2.270969 3.250827 3.250524 5.346347 5.492535 0.000000 3.332628 4.587697 2.235946 4.450766 3.255265 3.367778 1.089325 2.266996 5.260036 5.259823 5.441603 3.407825 4.409671 0.000000 3.300788 4.758332 3.339306 5.457555 4.797945 2.224663 2.264476 1.089901 5.199267 5.199062 6.548316 5.452928 2.741655 2.736994 0.000000 4.9392496 2.1186422 1.4968954 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= 94 94 94 94 94 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 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= 1953 NPrTT= 10059 LenC2= 1926 LenP2D= 7435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -325.082829650146 -325.107153802638 -0.024324152492 -325.183890692063 -0.076736889424 -324.996802417669 0.187088274393 -325.195850908835 -0.199048491165 -325.214339441317 -0.018488532483 -325.214457690749 -0.000118249431 -325.214459741259 -0.000002050510 -325.214460672110 -0.000000930851 -325.214539105765 -0.000078433655 -325.214539143336 -0.000000037571 -325.214539159032 -0.000000015696 -325.214539187764 -0.000000028732 -325.214539189910 -0.000000002146 -325.214539189989 -0.000000000079 -325.214539189986 0.000000000002 -325.214539189987 -0.000000000001 -325.214539190 17 3.237835190674e+02 -1.434500624893e+03 4.460318226256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10940098. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.15982868e-01 -4.90537828e-01 -1.43126419e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008736102 0.004376926 -0.000030795 0.007838430 0.002099365 0.000007755 -0.007423548 -0.014390642 0.000000159 -0.007113178 -0.016075181 -0.000002117 0.016344007 0.006430498 0.000012443 -0.001426083 0.011978342 0.000028054 -0.000398593 -0.000646624 0.000014683 0.000730267 -0.005160182 -0.000016597 0.000292939 0.000590091 -0.001584379 0.000292919 0.000589363 0.001581424 -0.013333435 0.002159303 -0.000000742 -0.005498965 0.008241090 -0.000003891 0.001148112 -0.011715951 0.000000363 0.003795947 0.012942836 -0.000003369 0.013487283 -0.001419235 -0.000002991 0.016344007 0.006675279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -325.216875621501 -325.216894452531 -0.000018831031 -325.216888941865 0.000005510666 -325.216902020596 -0.000013078731 -325.216902196489 -0.000000175893 -325.216902204089 -0.000000007601 -325.216902207209 -0.000000003120 -325.216902207286 -0.000000000077 -325.216902207334 -0.000000000048 -325.216902207337 -0.000000000003 -325.216902207 10 3.235666148753e+02 -1.431647399474e+03 4.447213914338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10939972. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 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 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 -14.037994 -9.951141 -9.921200 -9.917959 -9.912769 -9.908400 -9.884052 -9.883807 -0.906050 -0.756070 -0.700995 -0.637824 -0.615044 -0.523653 -0.518166 -0.481277 -0.452731 -0.425239 -0.397008 -0.379387 -0.349354 -0.343448 -0.331402 -0.331024 -0.321500 -0.257271 -0.201226 -0.165623 -0.047459 0.024424 0.067888 0.082503 0.092847 0.105458 0.120276 0.138225 0.141436 0.151429 0.169364 0.178477 0.190573 0.192393 0.215005 0.245341 0.250533 0.266593 0.295278 0.305433 0.310643 0.332975 0.347507 0.358146 0.361458 0.368963 0.376947 0.393696 0.401868 0.426445 0.437862 0.441066 0.458084 0.472356 0.508143 0.581878 0.610756 0.621807 0.644637 0.654432 0.657742 0.684722 0.824661 0.857762 0.875786 0.894097 0.932759 0.947510 0.978348 1.071199 1.074332 1.120195 1.140470 1.192240 1.209619 1.359552 1.384634 1.467272 22.313046 22.465158 22.505823 22.559990 22.614443 22.704461 22.741336 31.502822 22.045052 15.958373 15.955803 15.957357 15.955817 15.956997 15.957076 15.956504 1.788634 1.492907 1.701631 1.672749 1.674996 1.398181 1.368566 1.512455 1.193680 1.006874 1.282126 1.452910 1.376820 1.476890 1.116468 1.350370 1.408781 1.119588 1.387640 1.258060 1.417604 1.527056 1.564865 1.413821 1.118016 1.285808 1.187555 1.054559 1.421998 1.175735 1.240212 1.268307 1.256531 1.571143 1.295657 1.004395 1.204558 1.346503 1.744541 1.290119 1.566242 1.334353 2.431167 1.489965 1.459494 1.563974 1.503311 1.452403 1.674716 2.020200 1.558310 2.064372 2.505589 1.427122 1.995543 2.548982 2.331991 2.702676 2.334463 2.938274 2.212559 3.031026 2.773141 2.879045 2.497267 2.943527 2.973838 2.861963 2.980401 2.828379 2.567755 2.494147 2.719117 2.761555 2.636991 2.755258 3.108961 3.723040 57.409190 57.405013 57.408474 57.388645 57.399861 57.386521 57.382756 80.075104 3.235666148753D+02 PT153.500S 2018-02-21T04:12:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C H H H H H H H -0.239011 -0.397538 0.453725 -0.246975 -0.361642 -0.246105 -0.438817 -0.283978 0.238986 0.238990 0.250752 0.264144 0.256688 0.261380 0.249400 0.00000 -9.90840 -9.88405 -9.88381 -0.90605 -0.75607 -0.70099 -0.63782 -0.61504 -0.52365 -0.51817 -0.48128 -0.45273 -0.42524 -0.39701 -0.37939 -0.34935 -0.34345 -0.33140 -0.33102 -0.32150 -0.25727 -0.20123 -0.16562 -0.04746 0.02442 0.06789 0.08250 0.09285 0.10546 0.12028 0.13822 0.14144 0.15143 0.16936 0.17848 0.19057 0.19239 0.21501 0.24534 0.25053 0.26659 0.29528 0.30543 0.31064 0.33297 0.34751 0.35815 0.36146 0.36896 0.37695 0.39370 0.40187 0.42644 0.43786 0.44107 0.45808 0.47236 0.50814 0.58188 0.61076 0.62181 0.64464 0.65443 0.65774 0.68472 0.82466 0.85776 0.87579 0.89410 0.93276 0.94751 0.97835 1.07120 1.07433 1.12020 1.14047 1.19224 1.20962 1.35955 1.38463 1.46727 22.31305 22.46516 22.50582 22.55999 22.61444 22.70446 22.74134 31.50282 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 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 -14.03799 -9.95114 -9.92120 -9.91796 -9.91277 -9.90840 -9.88405 -9.88381 -0.90605 -0.75607 -0.70099 -0.63782 -0.61504 -0.52365 -0.51817 -0.48128 -0.45273 -0.42524 -0.39701 -0.37939 -0.34935 -0.34345 -0.33140 -0.33102 -0.32150 -0.25727 -0.20123 -0.16562 -0.04746 0.02442 0.06789 0.08250 0.09285 0.10546 0.12028 0.13822 0.14144 0.15143 0.16936 0.17848 0.19057 0.19239 0.21501 0.24534 0.25053 0.26659 0.29528 0.30543 0.31064 0.33297 0.34751 0.35815 0.36146 0.36896 0.37695 0.39370 0.40187 0.42644 0.43786 0.44107 0.45808 0.47236 0.50814 0.58188 0.61076 0.62181 0.64464 0.65443 0.65774 0.68472 0.82466 0.85776 0.87579 0.89410 0.93276 0.94751 0.97835 1.07120 1.07433 1.12020 1.14047 1.19224 1.20962 1.35955 1.38463 1.46727 22.31305 22.46516 22.50582 22.55999 22.61444 22.70446 22.74134 31.50282 0.59302 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.10742 0.00712 0.05117 0.03922 -0.00749 -0.00972 -0.00500 -0.04111 -0.00944 -0.00001 0.01948 -0.00905 -0.00394 -0.00585 -0.00001 0.00507 -0.00624 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.05176 0.00309 0.03807 -0.02797 0.01257 -0.02374 -0.01327 0.02275 -0.00150 0.00015 0.00000 -0.01967 0.00000 -0.00370 0.00499 0.03726 0.00000 0.00953 0.00001 -0.05127 -0.01082 0.00002 0.01819 0.00441 0.00000 0.02374 -0.02374 -0.00003 -0.00729 -0.00735 -0.00001 -0.00806 0.00860 0.02849 -0.00893 -0.00754 -0.00294 0.00001 -0.00559 -0.00723 0.00620 -0.01040 -0.00081 0.00366 0.00674 0.00723 -0.00806 0.00000 0.01062 -0.02437 0.03408 0.02628 0.00673 -0.07071 0.11941 -0.00833 -0.00267 -0.00070 -0.00269 -0.00511 0.00142 -0.00209 -1.76156 0.44311 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.13757 0.00917 0.06629 0.05088 -0.00975 -0.01279 -0.00642 -0.05379 -0.01248 -0.00002 0.02539 -0.01199 -0.00516 -0.00768 -0.00002 0.00661 -0.00827 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.06772 0.00334 0.04949 -0.03785 0.01589 -0.03057 -0.01799 0.02889 -0.00276 -0.00085 -0.00001 -0.02520 0.00000 -0.00442 0.00521 0.05124 0.00000 0.01500 0.00002 -0.06883 -0.01521 0.00003 0.02443 0.00623 0.00000 0.03114 -0.03391 -0.00004 -0.01145 -0.01048 -0.00001 -0.01000 0.01133 0.03892 -0.01271 -0.00974 -0.00456 0.00001 -0.00795 -0.01033 0.00970 -0.01559 -0.00134 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15921 0.83103 0.83105 0.70653 0.97343 0.98311 1.12625 0.09197 0.12272 0.40769 1.17431 0.81427 0.73765 0.63930 0.76307 0.92557 0.95835 0.05819 0.12001 0.21052 1.17439 0.81418 0.76439 0.32083 0.94253 0.77883 0.85814 -0.12758 -0.20087 0.22316 1.17442 0.81425 0.75405 0.49270 0.93060 0.85952 0.79649 0.16170 -0.00883 0.26922 1.17441 0.81416 0.75774 0.51326 0.89252 0.95186 0.76359 0.05535 0.18994 0.24278 1.17434 0.81438 0.75649 0.44252 0.79614 0.95531 0.85040 0.03763 0.14378 0.26153 1.17432 0.81429 0.74436 0.52725 0.87767 0.93185 0.82203 0.04991 0.20873 0.27862 1.17438 0.81430 0.75289 0.48956 0.93407 0.86879 0.81230 0.17272 -0.02416 0.28111 0.50774 0.25169 0.50774 0.25169 0.51128 0.24629 0.51278 0.22982 0.51280 0.24010 0.51327 0.23558 0.51347 0.24626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C H H H H H H H -0.232994 -0.401234 0.451991 -0.244115 -0.355614 -0.232524 -0.429037 -0.275964 0.240568 0.240570 0.242428 0.257397 0.247101 0.251153 0.240274 0.00000 -6.15741622e-01 -5.05668937e-01 -7.49487541e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5651 -1.2853 -0.0002 2.0252 -42.4518 -39.8732 -51.5032 0.9203 0.0004 0.0002 2.1576 4.7362 -6.8938 0.9203 0.0004 0.0002 -1.7116 2.1322 0.0225 -1.2875 -0.9614 0.0067 -2.7977 -2.6696 0.0043 0.0004 -638.7769 -291.9076 -64.0374 -1.2012 0.0056 -8.5481 0.0005 0.0026 0.0030 -157.0074 -147.4465 -69.2663 -0.0009 -0.0010 3.4844 0 -325.2169022 5.626E-9 4.799E-4 1.6040934,3.5212632,-5.1253565,0.6842461,0.0002924,0.000116 C01 [X(C7H7N1)] -0.6157416 -0.5056689 -0.0000749 @ -0.000853186 0.001323017 -0.000021835 0.000750117 0.000204240 -0.000000455 -0.000134840 -0.001243079 -0.000012458 -0.000833999 -0.000712477 -0.000002041 0.000783452 0.000782146 0.000006989 0.000944886 -0.000413213 0.000038642 0.000508087 0.000245358 0.000027851 0.000176833 0.000282038 -0.000031759 -0.000180231 -0.000070342 0.000017219 -0.000183950 -0.000071552 -0.000018110 0.000407491 0.000479031 0.000000092 -0.000355358 -0.000604489 -0.000000806 -0.000331129 0.000429552 0.000001427 -0.000330075 -0.000530297 0.000000543 -0.000368098 -0.000099931 -0.000005298 98.08160000000001 AuxInfo=1/0/N:8,4,7,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:15NCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s6s7;s2;s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000259360 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H7N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,4,7,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:15NCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s6s7;s2;s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000259360-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 000259360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 2 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 (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| 0.001305 0.000478 0.009164 0.002298 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.161206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 338.1424682493 94 220 94 28 28 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 98.08160000000001 AuxInfo=1/0/N:8,4,7,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:15NCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s6s7;s2;s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 1.475783 0.000000 1.410204 2.386805 0.000000 2.332702 1.531360 2.313068 0.000000 2.310622 2.384519 1.460432 1.374286 0.000000 1.387064 2.676584 2.291633 3.719433 3.556457 0.000000 2.275902 3.609737 1.406465 3.719426 2.734291 2.315268 0.000000 2.249931 3.722638 2.283812 4.367732 3.743567 1.410618 1.441841 0.000000 2.142882 1.107293 3.141149 2.202506 3.142052 3.078050 4.270387 4.229298 0.000000 2.142853 1.107291 3.141077 2.202509 3.141991 3.077753 4.270172 4.229090 1.792991 0.000000 3.381456 2.306705 3.376174 1.091510 2.215560 4.759505 4.777254 5.458615 2.719333 2.719403 0.000000 3.356253 3.444890 2.261713 2.204984 1.091213 4.516285 3.227454 4.467356 4.151367 4.151315 2.688158 0.000000 2.177957 3.080613 3.326623 4.391193 4.477711 1.088797 3.383166 2.270969 3.250827 3.250524 5.346347 5.492535 0.000000 3.332628 4.587697 2.235945 4.450766 3.255264 3.367777 1.089324 2.266995 5.260036 5.259822 5.441602 3.407825 4.409670 0.000000 3.300788 4.758332 3.339306 5.457555 4.797944 2.224662 2.264476 1.089900 5.199267 5.199062 6.548316 5.452928 2.741654 2.736994 0.000000 C7H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,4,7,5,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:15NCC3C3C3C3C3C3HHHHHHH/rB:s1;s1;s2;s3s4;s1;s3;s6s7;s2;s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 4.9392486 2.1186420 1.4968952 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= 1953 NPrTT= 10059 LenC2= 1926 LenP2D= 7435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -325.093589143805 -325.137268650324 -0.043679506519 -325.187479506499 -0.050210856175 -325.000022668014 0.187456838486 -325.197943500586 -0.197920832572 -325.216687648167 -0.018744147580 -325.216833951843 -0.000146303676 -325.216836647281 -0.000002695439 -325.216837594751 -0.000000947470 -325.216907970795 -0.000070376044 -325.216907990478 -0.000000019683 -325.216908028962 -0.000000038484 -325.216908050881 -0.000000021919 -325.216908053030 -0.000000002149 -325.216908053154 -0.000000000124 -325.216908053160 -0.000000000006 -325.216908053161 -0.000000000001 -325.216908053 17 3.235665763952e+02 -1.431647282102e+03 4.447213294048e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10940128. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10935049. 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= 4465 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= 3.85D-15 2.08D-09 XBig12= 3.18D+02 1.49D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.85D-15 2.08D-09 XBig12= 5.58D+01 1.62D+00. 45 vectors produced by pass 2 Test12= 3.85D-15 2.08D-09 XBig12= 4.68D-01 1.25D-01. 45 vectors produced by pass 3 Test12= 3.85D-15 2.08D-09 XBig12= 1.12D-04 1.67D-03. 30 vectors produced by pass 4 Test12= 3.85D-15 2.08D-09 XBig12= 1.82D-08 2.04D-05. 4 vectors produced by pass 5 Test12= 3.85D-15 2.08D-09 XBig12= 8.55D-13 1.55D-07. 2 vectors produced by pass 6 Test12= 3.85D-15 2.08D-09 XBig12= 2.30D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 216 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.218 -3.682 82.065 -0.001 0.000 37.347 232.956 -19.900 165.914 -0.007 -0.001 55.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT249.100S 2018-02-21T04:13:41.000+01:00 -14.03800 -9.95114 -9.92120 -9.91796 -9.91277 -9.90840 -9.88405 -9.88381 -0.90605 -0.75607 -0.70100 -0.63782 -0.61504 -0.52365 -0.51817 -0.48128 -0.45273 -0.42524 -0.39701 -0.37939 -0.34935 -0.34345 -0.33140 -0.33102 -0.32150 -0.25727 -0.20123 -0.16562 -0.04746 0.02442 0.06789 0.08250 0.09284 0.10546 0.12028 0.13822 0.14143 0.15143 0.16936 0.17848 0.19057 0.19239 0.21500 0.24534 0.25053 0.26659 0.29527 0.30543 0.31064 0.33298 0.34751 0.35815 0.36146 0.36896 0.37695 0.39370 0.40186 0.42644 0.43786 0.44106 0.45808 0.47235 0.50813 0.58188 0.61076 0.62181 0.64464 0.65443 0.65773 0.68472 0.82466 0.85776 0.87578 0.89409 0.93275 0.94751 0.97835 1.07119 1.07433 1.12019 1.14047 1.19223 1.20962 1.35955 1.38464 1.46727 22.31304 22.46516 22.50582 22.55999 22.61444 22.70446 22.74134 31.50282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C H H H H H H H -0.233011 -0.401234 0.451973 -0.244116 -0.355591 -0.232509 -0.429033 -0.275956 0.240571 0.240572 0.242430 0.257399 0.247087 0.251146 0.240269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.233011 0.079910 0.451973 -0.001687 -0.098192 0.014578 -0.177887 -0.035686 0.00000 6.28862208e-01 -4.89259280e-01 7.40079733e-05 1.11217662e+02 -3.68185276e+00 8.20650463e+01 -1.26204136e-03 2.08472399e-04 3.73472439e+01 0.0003 0.0006 0.0006 3.2420 10.9107 13.2488 178.1378 236.0019 430.8174 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 178.1325 236.0014 430.8173 431.1122 595.0037 647.4178 654.9173 713.6112 715.7008 726.1101 787.1981 842.4125 863.9560 896.5019 926.1793 947.3328 960.0556 1016.7064 1044.9961 1082.2575 1150.4834 1161.5086 1208.3503 1248.9869 1289.1357 1318.0407 1365.2408 1407.4242 1442.1913 1472.6400 1535.9259 1580.8844 2985.0812 3031.6376 3184.1850 3198.8660 3211.8644 3215.2748 3233.0597 4.8534 2.2665 2.5509 3.5256 3.0113 1.7834 5.8316 1.2644 5.8067 1.6720 1.4298 5.1918 1.3282 3.2511 1.3230 2.4319 1.6988 1.4923 1.5575 1.1997 1.0909 2.3414 1.3569 2.0025 2.0739 2.3784 4.1718 4.4111 1.5722 1.9336 5.4495 7.3311 1.0582 1.1036 1.0885 1.0899 1.1068 1.0974 1.1078 0.0907 0.0744 0.2790 0.3861 0.6281 0.4404 1.4737 0.3794 1.7525 0.5194 0.5220 2.1708 0.5841 1.5395 0.6687 1.2859 0.9225 0.9089 1.0021 0.8279 0.8508 1.8611 1.1673 1.8405 2.0307 2.4344 4.5813 5.1482 1.9266 2.4706 7.5743 10.7949 5.5555 5.9761 6.5025 6.5707 6.7274 6.6843 6.8222 5.8160 0.8885 12.8224 3.2134 0.6458 62.4861 1.0134 110.6389 5.3453 0.7105 31.1117 1.6567 1.6191 0.4572 3.0739 17.7951 7.9254 4.1272 38.3807 0.1545 0.2024 7.6261 1.5838 21.6978 10.7130 17.4204 6.4042 12.7062 1.3041 17.6231 1.7707 10.7921 39.7492 17.1600 2.0212 4.5340 7.6987 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