Gaussian 09 GINC-KIMIK2104 CBGUSER 000153117 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1172999999999 0 1 AuxInfo=1/0/N:14,16,13,15,9,10,12,11,8,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2,14.1,16.1/rA:23O1OO1NNN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s5;s4s6s9;s4s7s8;s1s7s9;s5s6;s8;s2s14;s3s15;s4;s5;s13;s8;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6620.inp" -scrdir="/scratch/" chk=000153117.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000153117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 13 14 14 15 16 12 15 23 16 10 11 17 9 13 18 10 13 11 12 11 14 20 10 12 19 15 21 16 22 1.2254 1.3764 0.9706 1.2252 1.3438 1.3937 1.0145 1.3655 1.3736 1.0115 1.3623 1.3186 1.3173 1.3926 1.3742 1.3425 1.0139 1.3715 1.4373 1.0807 1.338 1.0862 1.4801 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 15 10 10 11 9 9 13 10 11 11 11 14 5 5 10 4 4 6 4 4 7 1 1 7 5 5 6 8 8 15 2 2 14 3 3 15 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 11 17 17 13 18 18 13 12 14 20 20 10 12 12 6 9 9 7 8 8 7 9 9 6 19 19 15 21 21 14 16 16 15 22 22 109.1644 115.4633 123.6948 120.8419 106.9392 126.7544 126.3064 103.7681 120.776 125.2035 117.738 117.0585 104.5101 130.9281 124.5617 127.5005 119.9993 112.5001 126.4476 112.4519 121.1005 123.5793 123.6686 112.752 112.2824 121.7443 125.9733 127.8477 113.8199 118.3324 122.3476 118.9987 118.6536 122.4512 121.4004 116.1484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 11 11 17 17 10 10 17 17 13 13 18 18 9 9 18 18 13 13 10 10 12 12 11 11 14 14 20 20 11 11 20 20 5 5 12 12 5 5 10 10 8 8 21 21 2 2 14 14 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 13 13 11 11 12 12 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 14 16 6 9 6 9 7 8 7 8 10 12 10 12 6 19 6 19 4 9 5 19 4 8 1 9 4 7 4 7 15 21 15 21 4 6 4 6 1 7 1 7 2 16 2 16 3 22 3 22 -0.012 179.9911 -179.9665 0.0264 -0.0185 179.9745 -0.0275 179.9666 -179.9772 0.017 0.0075 -179.9991 179.9997 -0.007 -0.0061 179.9928 -179.9983 0.0006 179.9967 0.0033 0.0018 -179.9971 -0.0062 -179.9999 179.993 0.0359 -179.9736 0.0209 0.0206 -179.9849 -179.9928 -0.0061 0.0131 179.9998 179.9991 -0.0069 0.0052 179.9992 0.0141 179.9711 -179.9937 -0.0367 -0.0083 179.9886 -179.9944 0.0025 0.0213 -179.9982 -179.9758 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5310 LenP2D= 18098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.27D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01029 0.01033 0.01657 0.01845 0.01982 0.02004 0.02032 0.02043 0.02078 0.02091 0.02107 0.02224 0.02244 0.02248 0.02299 0.02413 0.02437 0.02453 0.02695 0.02909 0.12113 0.16000 0.16000 0.16000 0.16046 0.16096 0.16618 0.21610 0.22022 0.22136 0.23311 0.23606 0.24611 0.24988 0.25000 0.25000 0.25175 0.26236 0.28292 0.33407 0.34487 0.35355 0.35918 0.38470 0.41729 0.43849 0.45227 0.45402 0.45732 0.46059 0.47079 0.48895 0.50161 0.50553 0.52540 0.53452 0.54746 0.56087 0.58923 0.59988 0.61051 0.91611 0.93102 RFO step: Lambda=-9.07301850D-06. 1 2 3 0.00208433 0.00000773 0.00000000 0.00000897 0.00000524 0.00000524 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.39083 2.65686 1.86943 2.37817 2.63138 2.65275 1.93154 2.64154 2.62250 1.92850 2.62168 2.56842 2.50125 2.70148 2.65519 2.64273 1.93033 2.65291 2.76440 2.05371 2.60116 2.06540 2.79114 2.11536 1.97991 2.02907 2.08749 2.16663 1.87667 2.17376 2.23276 1.80907 2.14086 2.12424 2.05790 2.10105 1.81771 2.30735 2.15813 2.22799 2.09068 1.96451 2.18636 2.01061 2.08621 2.14755 2.17437 1.96127 1.95682 2.15234 2.17402 2.21403 1.97354 2.09562 2.22756 1.99828 2.05735 2.18971 2.12519 1.96828 -0.00023 3.14138 -3.14152 0.00004 -0.00016 3.14140 -0.00003 3.14153 -3.14137 0.00018 0.00004 -3.14158 -3.14156 0.00001 -0.00005 3.14159 3.14155 0.00001 3.14155 -0.00001 0.00003 3.14158 -0.00006 3.14157 3.14140 0.00012 -3.14152 0.00004 0.00016 -3.14147 -3.14158 -0.00001 -0.00008 3.14149 -3.14158 -0.00002 0.00003 -3.14159 0.00024 3.14152 -3.14138 -0.00011 -0.00005 3.14153 3.14157 -0.00004 -0.00107 -3.14062 3.14054 0.00099 -0.00057 -0.00009 -0.00035 -0.00052 -0.00035 -0.00043 -0.00009 -0.00033 -0.00097 -0.00006 -0.00080 0.00013 -0.00001 -0.00035 -0.00029 0.00036 -0.00016 -0.00037 -0.00054 -0.00013 -0.00029 -0.00010 -0.00014 -0.00027 0.00002 -0.00004 -0.00009 0.00012 -0.00016 -0.00003 0.00019 -0.00055 -0.00013 0.00007 -0.00009 0.00001 -0.00012 -0.00003 0.00015 -0.00035 -0.00004 0.00040 0.00006 0.00016 -0.00022 -0.00001 0.00002 -0.00001 0.00043 -0.00003 -0.00039 0.00005 -0.00033 0.00028 -0.00035 0.00026 0.00009 -0.00021 0.00000 0.00021 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 0.00001 -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 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00007 -0.00007 0.00012 0.00007 0.00011 0.00010 0.00031 -0.00040 0.00000 0.00037 -0.00054 0.00000 -0.00002 0.00046 -0.00006 0.00008 0.00030 0.00053 -0.00021 -0.00026 -0.00040 0.00000 -0.00025 -0.00018 -0.00010 0.00001 -0.00006 -0.00002 -0.00070 0.00072 0.00024 -0.00036 0.00012 0.00026 -0.00002 -0.00016 0.00011 0.00005 0.00000 0.00024 -0.00024 0.00000 0.00017 -0.00016 -0.00010 0.00005 0.00005 -0.00016 -0.00005 0.00022 -0.00034 0.00049 -0.00015 -0.00061 -0.00029 0.00090 -0.00017 0.00013 0.00004 -0.00009 -0.00024 0.00033 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00010 -0.00011 0.00010 -0.00047 -0.00005 -0.00060 -0.00045 -0.00042 -0.00096 -0.00018 -0.00051 -0.00207 -0.00009 -0.00151 0.00046 0.00003 -0.00060 -0.00044 0.00102 -0.00035 -0.00067 -0.00138 -0.00034 -0.00040 -0.00029 -0.00048 -0.00078 0.00052 -0.00013 -0.00095 0.00109 -0.00079 -0.00050 0.00129 -0.00237 -0.00034 0.00013 -0.00052 0.00039 -0.00053 0.00001 0.00052 -0.00146 -0.00026 0.00172 0.00026 0.00084 -0.00110 -0.00009 0.00013 -0.00005 0.00197 0.00035 -0.00233 0.00014 -0.00228 0.00213 -0.00119 0.00087 0.00032 -0.00083 -0.00013 0.00099 0.00000 -0.00003 -0.00021 -0.00015 0.00001 0.00006 0.00013 0.00023 -0.00010 0.00000 -0.00003 0.00004 -0.00005 0.00002 0.00008 -0.00002 0.00010 -0.00001 0.00013 0.00008 -0.00010 0.00001 0.00020 0.00010 0.00061 -0.00045 -0.00010 -0.00001 -0.00010 -0.00001 -0.00013 -0.00002 -0.00014 -0.00002 -0.00007 -0.00003 -0.00014 -0.00009 -0.00074 0.00034 -0.00066 0.00043 0.00022 0.00026 0.00010 0.00013 0.00761 -0.00726 0.00758 -0.00729 -0.00035 0.00002 -0.00049 -0.00036 -0.00010 -0.00136 -0.00018 -0.00014 -0.00261 -0.00009 -0.00154 0.00092 -0.00002 -0.00053 -0.00013 0.00155 -0.00057 -0.00093 -0.00178 -0.00035 -0.00065 -0.00047 -0.00058 -0.00077 0.00045 -0.00016 -0.00165 0.00181 -0.00055 -0.00086 0.00141 -0.00211 -0.00036 -0.00003 -0.00041 0.00044 -0.00053 0.00026 0.00028 -0.00147 -0.00009 0.00156 0.00016 0.00089 -0.00105 -0.00025 0.00008 0.00017 0.00164 0.00084 -0.00248 -0.00047 -0.00256 0.00303 -0.00136 0.00100 0.00036 -0.00095 -0.00040 0.00128 -0.00001 -0.00004 -0.00020 -0.00015 0.00002 0.00007 0.00013 0.00022 -0.00010 -0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00008 -0.00002 0.00009 -0.00001 0.00012 0.00008 -0.00009 0.00001 0.00019 0.00010 0.00058 -0.00044 -0.00010 -0.00002 -0.00010 -0.00002 -0.00014 -0.00002 -0.00014 -0.00002 -0.00008 -0.00003 -0.00013 -0.00009 -0.00070 0.00034 -0.00063 0.00042 0.00022 0.00025 0.00009 0.00013 0.00750 -0.00716 0.00747 -0.00719 2.39048 2.65688 1.86894 2.37781 2.63128 2.65139 1.93135 2.64140 2.61988 1.92841 2.62014 2.56934 2.50123 2.70095 2.65506 2.64428 1.92977 2.65198 2.76262 2.05337 2.60051 2.06492 2.79056 2.11459 1.98037 2.02891 2.08584 2.16843 1.87611 2.17290 2.23417 1.80696 2.14050 2.12421 2.05748 2.10149 1.81718 2.30760 2.15841 2.22653 2.09059 1.96607 2.18652 2.01150 2.08516 2.14729 2.17445 1.96144 1.95846 2.15318 2.17154 2.21356 1.97098 2.09865 2.22620 1.99928 2.05771 2.18876 2.12479 1.96956 -0.00023 3.14135 3.14147 -0.00011 -0.00014 3.14146 0.00011 -3.14144 -3.14147 0.00017 0.00001 -3.14154 3.14159 0.00003 0.00003 3.14157 -3.14154 0.00000 -3.14151 0.00007 -0.00006 3.14159 0.00013 -3.14151 -3.14121 -0.00032 3.14156 0.00002 0.00006 -3.14148 3.14146 -0.00003 -0.00022 3.14147 3.14153 -0.00006 -0.00010 3.14150 -0.00046 -3.14133 3.14118 0.00031 0.00017 -3.14140 -3.14153 0.00008 0.00643 3.13541 -3.13518 -0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000971 0.000222 0.009259 0.002084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.111187e-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 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 13 14 14 15 16 12 15 23 16 10 11 17 9 13 18 10 13 11 12 11 14 20 10 12 19 15 21 16 22 1.2652 1.4059 0.9893 1.2585 1.3925 1.4038 1.0221 1.3978 1.3878 1.0205 1.3873 1.3592 1.3236 1.4296 1.4051 1.3985 1.0215 1.4039 1.4629 1.0868 1.3765 1.093 1.477 1.1194 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 15 10 10 11 9 9 13 10 11 11 11 14 5 5 10 4 4 6 4 4 7 1 1 7 5 5 6 8 8 15 2 2 14 3 3 15 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 11 17 17 13 18 18 13 12 14 20 20 10 12 12 6 9 9 7 8 8 7 9 9 6 19 19 15 21 21 14 16 16 15 22 22 113.4406 116.257 119.6044 124.1386 107.5252 124.5473 127.9275 103.6518 122.6624 121.7098 117.9089 120.3813 104.147 132.2012 123.6518 127.6547 119.787 112.5583 125.2693 115.1997 119.5309 123.0454 124.5821 112.3725 112.1177 123.32 124.5623 126.8546 113.0753 120.0701 127.6296 114.4932 117.8772 125.4613 121.7645 112.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 23 23 11 11 17 17 10 10 17 17 13 13 18 18 9 9 18 18 13 13 10 10 12 12 11 11 14 14 20 20 11 11 20 20 5 5 12 12 5 5 10 10 8 8 21 21 2 2 14 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 13 13 11 11 12 12 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 14 16 6 9 6 9 7 8 7 8 10 12 10 12 6 19 6 19 4 9 5 19 4 8 1 9 4 7 4 7 15 21 15 21 4 6 4 6 1 7 1 7 2 16 2 16 3 22 3 -0.0129 179.988 180.0042 0.0022 -0.0092 179.9888 -0.0014 -180.0035 -179.9874 0.0105 0.0022 -179.9992 180.0019 0.0005 -0.0026 180.0 -180.0023 0.0003 -180.0023 -0.0004 0.0018 179.9992 -0.0035 -180.0013 -180.0112 0.0068 180.0043 0.0023 0.0092 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5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85922 0.97181 0.84728 1.30565 1.08356 1.01303 0.41878 0.21851 0.36165 1.13229 0.85942 0.95349 0.88934 1.13897 0.99941 1.32850 0.34058 0.20707 0.52240 1.13251 0.85916 0.98027 0.84406 1.09656 1.34446 0.93823 0.20894 0.42530 0.34210 1.15900 0.83121 0.82691 0.69077 0.99770 0.99075 1.18729 0.08888 0.14924 0.45061 1.15913 0.83107 0.83807 0.70301 1.00039 1.01763 1.12231 0.11544 0.11859 0.43337 1.15969 0.83037 0.88440 0.72345 0.90426 1.14806 0.90345 -0.07389 0.27841 0.29550 1.15960 0.83045 0.87773 0.69742 1.06354 0.99218 0.92992 0.16570 0.00189 0.31531 1.15899 0.83123 0.82558 0.67923 0.99134 0.99484 1.19501 0.10630 0.11381 0.46732 1.17412 0.81405 0.75551 0.31933 0.83044 0.94796 0.90019 -0.01369 0.03172 0.22146 1.17413 0.81406 0.76692 0.22507 0.86032 0.92627 0.87543 -0.09139 0.15546 0.20504 1.17430 0.81441 0.77865 0.14373 0.84344 0.89355 0.83503 0.01593 0.09076 0.17082 1.17436 0.81404 0.79146 0.17045 0.88491 0.90076 0.78159 0.21065 0.08988 0.16984 1.17433 0.81416 0.77618 0.42725 0.97330 0.80183 0.82619 0.14528 0.11047 0.20092 1.17417 0.81424 0.75536 0.37201 0.89190 0.96100 0.82251 -0.01075 0.19164 0.23706 1.17431 0.81403 0.76488 0.30322 0.94633 0.77696 0.86450 0.05984 -0.05634 0.20525 1.17454 0.81400 0.79713 0.44148 0.87009 0.95806 0.69925 0.05560 0.15880 0.17895 0.49101 0.18324 0.48597 0.17045 0.51394 0.21377 0.50804 0.21873 0.50449 0.20071 0.51647 0.30191 0.50637 0.16652 -7.0118 -4.8581 0.0011 8.5304 -114.8040 -97.5057 -92.4031 -2.0014 -0.0071 0.0073 -13.2330 4.0652 9.1678 -2.0014 -0.0071 0.0073 -458.3565 -45.6933 -0.0039 45.7285 46.1677 0.0550 1.3551 3.2687 -0.0029 0.0025 -6641.4162 -940.9221 -88.5713 -56.4343 -0.2619 -4.1236 0.0354 0.0226 -0.0151 -1125.0624 -948.2830 -159.6860 0.0198 -0.0086 -5.8805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1172999999999 AuxInfo=1/0/N:14,16,13,15,9,10,12,11,8,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2,14.1,16.1/rA:23O1OO1NNN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s5;s4s6s9;s4s7s8;s1s7s9;s5s6;s8;s2s14;s3s15;s4;s5;s13;s8;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.462363 0.000000 8.044538 2.801573 0.000000 4.171352 5.295853 7.261262 0.000000 3.119940 8.549494 9.971883 3.537510 0.000000 4.737241 7.764082 9.736191 2.494787 2.278930 0.000000 2.369982 5.191756 6.227862 2.422449 3.773110 4.167588 0.000000 4.727792 3.073674 4.895093 2.371579 5.475822 4.861348 2.357851 0.000000 2.416932 7.185166 8.577096 2.419093 1.397841 2.321600 2.403241 4.115751 0.000000 3.693264 6.645599 8.445699 1.392467 2.209984 1.387335 2.789149 3.633898 1.403859 0.000000 3.572144 4.474696 6.075172 1.403774 4.078400 3.707055 1.323605 1.405066 2.711202 2.374672 0.000000 1.265171 6.614060 7.587393 2.906256 2.615551 3.713345 1.429560 3.695500 1.462860 2.527216 2.416182 0.000000 4.419926 8.803825 10.549884 3.524083 1.387767 1.359151 4.567331 5.787502 2.246808 2.159183 4.481913 3.691171 0.000000 4.982280 2.496906 3.626591 3.680582 6.413190 6.126098 2.792783 1.398471 5.015957 4.820311 2.448581 4.220139 6.926093 0.000000 6.303782 1.405950 2.433525 4.853385 7.772226 7.341946 4.166584 2.481842 6.377153 6.088325 3.748581 5.591501 8.224767 1.376476 0.000000 6.801538 2.424891 1.258472 6.120902 8.725662 8.570433 4.973388 3.784549 7.333154 7.255140 4.880475 6.328957 9.337023 2.444885 1.477006 0.000000 5.193472 5.151693 7.418780 1.022127 4.303993 2.752927 3.350927 2.610516 3.342575 2.095216 2.150762 3.928382 4.001296 4.007847 4.985915 6.369453 0.000000 3.050184 9.311246 10.534374 4.476840 1.020519 3.262691 4.310809 6.251205 2.147870 3.198286 4.846638 2.969189 2.169881 7.061999 8.436508 9.277512 5.292022 0.000000 5.302583 9.841646 11.632560 4.547023 2.182643 2.168939 5.643068 6.848809 3.287818 3.214954 5.560811 4.699223 1.086778 8.007402 9.297956 10.422195 4.918909 2.614063 0.000000 5.615261 2.841050 5.157772 2.507954 5.945970 4.935907 3.263358 1.021489 4.664127 3.893019 2.088359 4.500303 6.031510 2.108108 2.749513 4.199608 2.322599 6.808953 7.043629 0.000000 4.227670 3.461691 3.897823 3.960215 6.125878 6.237247 2.354185 2.085288 4.746327 4.864463 2.572386 3.689633 6.842587 1.092960 2.144031 2.639360 4.519590 6.642677 7.928169 3.008585 0.000000 6.116678 3.399913 2.078463 6.138193 8.348184 8.485393 4.581816 3.955839 6.984949 7.120788 4.789605 5.826645 9.106018 2.560598 2.171321 1.119402 6.557734 8.795358 10.190967 4.599384 2.265064 0.000000 7.392008 0.989260 3.786468 4.709103 8.116547 7.111722 5.042315 2.734005 6.797543 6.093943 4.114492 6.420184 8.231863 2.646192 2.015413 3.299558 4.415160 8.944572 9.237198 2.201388 3.723552 4.169661 0.000000 1.4977868 0.2146444 0.1877398 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5273 LenP2D= 17851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.44D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -807.117731905816 -805.606782947055 1.510948958761 -806.779601039527 -1.172818092472 -807.423327379104 -0.643726339577 -807.435075521629 -0.011748142525 -807.446485884497 -0.011410362867 -807.449503714112 -0.003017829615 -807.449983562088 -0.000479847976 -807.450059205998 -0.000075643910 -807.450073681831 -0.000014475833 -807.450074997451 -0.000001315620 -807.450074992757 0.000000004694 -807.450075112045 -0.000000119288 -807.450075089889 0.000000022156 -807.450075183115 -0.000000093226 -807.450075197851 -0.000000014736 -807.450075198401 -0.000000000550 -807.450075198466 -0.000000000065 -807.450075198482 -0.000000000016 -807.450075198483 -0.000000000001 -807.450075198 20 8.054509540098e+02 -3.930592685264e+03 1.296267748937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 2818572288 MDV= 2702552504 LenX= 2702552504 LenY= 2702521787 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75866684e+00 -1.91133031e+00 4.42635548e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.014572107 0.060203622 -0.000021200 0.026282394 -0.009536251 -0.000004530 0.051478965 -0.006952258 0.000001092 0.035106517 -0.004796730 -0.000000896 -0.022314200 0.005320309 0.000020186 0.009383339 -0.035857400 -0.000007709 0.023831275 -0.007173704 -0.000031301 -0.007601789 -0.028532713 -0.000011571 0.003419417 0.016901745 -0.000046966 -0.012863508 -0.012775146 0.000002125 -0.004462080 -0.000118139 -0.000006146 0.001102324 -0.028857348 0.000080333 -0.036539068 0.011773371 0.000013706 -0.002128036 0.054883765 0.000011097 0.017090359 0.013599802 0.000025153 -0.032774828 -0.011346352 -0.000029985 -0.005115953 -0.006987714 -0.000002303 -0.001295758 0.007934388 0.000000803 -0.003929716 -0.003192138 0.000001022 -0.005245260 -0.008739888 -0.000006096 -0.002320314 0.004651956 0.000006145 -0.009438916 0.007163709 0.000013151 -0.007093057 -0.017566887 -0.000006110 0.060203622 0.017198594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.473892753622 -807.473966076957 -0.000073323334 -807.473936995039 0.000029081918 -807.473973307746 -0.000036312707 -807.473974832753 -0.000001525007 -807.473926139623 0.000048693129 -807.473925881579 0.000000258044 -807.473926254692 -0.000000373113 -807.473926313094 -0.000000058402 -807.473926341560 -0.000000028465 -807.473926343285 -0.000000001726 -807.473926343299 -0.000000000014 -807.473926343328 -0.000000000028 -807.473926343 13 8.040319134306e+02 -3.887069095980e+03 1.275584765133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 2818572288 MDV= 2702552504 LenX= 2702552504 LenY= 2702521787 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818391 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0.50935 0.21715 0.49898 0.21624 0.49842 0.20195 0.51056 0.32143 0.49052 0.17292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N N N C C C C C C C C H H H H H H H -0.231080 -0.389780 -0.191657 -0.397321 -0.365310 -0.086454 -0.074279 -0.407728 0.079753 0.093585 0.260841 0.026490 -0.210201 -0.156701 0.146288 -0.129923 0.325396 0.345588 0.273503 0.284784 0.299627 0.168016 0.336562 0.00000 -2.97207693e+00 -2.21776063e+00 -4.92110467e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5543 -5.6370 -0.0013 9.4256 -115.9810 -95.0084 -93.4938 -7.7693 -0.0078 -0.0012 -14.4866 6.4860 8.0006 -7.7693 -0.0078 -0.0012 -493.4416 -57.1519 -0.0192 47.8167 28.5509 -0.0185 1.1572 2.7786 -0.0181 0.0005 -7007.4771 -943.3025 -90.6416 -228.6884 -0.2517 -62.8140 -0.0829 0.1178 -0.0739 -1148.4307 -998.4355 -165.3428 -0.0618 0.0473 -12.4646 0 -807.4739263 9.66E-9 3.5E-4 -10.7704359,4.8222092,5.9482268,-5.7762904,-0.0057714,-0.0008939 C01 [X(C8H7N5O3)] -2.9720769 -2.2177606 -0.0004921 @ 0.000115683 -0.000555361 -0.000015635 -0.000500729 -0.000255157 -0.000003098 -0.000530643 -0.000025971 -0.000075435 0.000077706 0.000232312 0.000002213 -0.000414657 -0.000822346 0.000002790 0.000679892 -0.000443113 0.000003334 -0.000144076 0.000205412 -0.000012024 -0.000519755 0.000042865 0.000006879 0.000438854 0.000019199 -0.000015910 -0.000912130 0.000254284 -0.000000355 -0.000277083 -0.000601019 0.000003482 -0.000246103 0.000041496 0.000040040 0.000721355 0.001428088 -0.000005492 0.000913851 0.000135391 -0.000011703 0.000242694 0.000124445 -0.000052761 0.000072606 0.000272116 0.000209654 -0.000124460 0.000070060 -0.000001935 0.000126883 0.000010117 0.000001474 0.000162812 -0.000145680 0.000000485 -0.000072279 0.000147279 -0.000000778 -0.000259207 -0.000179778 -0.000003841 0.000201697 -0.000202903 -0.000071698 0.000247090 0.000248263 0.000000314 214.1172999999999 AuxInfo=1/0/N:14,16,13,15,9,10,12,11,8,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2,14.1,16.1/rA:23O1OO1NNN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s5;s4s6s9;s4s7s8;s1s7s9;s5s6;s8;s2s14;s3s15;s4;s5;s13;s8;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000153117 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H7N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1172999999999 0 1 AuxInfo=1/0/N:14,16,13,15,9,10,12,11,8,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2,14.1,16.1/rA:23O1OO1NNN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s5;s4s6s9;s4s7s8;s1s7s9;s5s6;s8;s2s14;s3s15;s4;s5;s13;s8;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23096.inp" -scrdir="/scratch/" chk=000153117-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 000153117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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| 0.001429 0.000350 0.006752 0.001886 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.780480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.9785322993 174 412 174 57 57 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 23 23 23 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 0 0 214.1172999999999 AuxInfo=1/0/N:14,16,13,15,9,10,12,11,8,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2,14.1,16.1/rA:23O1OO1NNN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s5;s4s6s9;s4s7s8;s1s7s9;s5s6;s8;s2s14;s3s15;s4;s5;s13;s8;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.462363 0.000000 8.044538 2.801573 0.000000 4.171351 5.295853 7.261261 0.000000 3.119940 8.549494 9.971883 3.537510 0.000000 4.737240 7.764082 9.736191 2.494787 2.278930 0.000000 2.369982 5.191757 6.227862 2.422448 3.773110 4.167587 0.000000 4.727791 3.073675 4.895093 2.371578 5.475822 4.861348 2.357850 0.000000 2.416932 7.185166 8.577096 2.419093 1.397841 2.321599 2.403241 4.115751 0.000000 3.693263 6.645600 8.445698 1.392467 2.209984 1.387334 2.789148 3.633898 1.403859 0.000000 3.572143 4.474697 6.075172 1.403774 4.078400 3.707055 1.323605 1.405065 2.711202 2.374672 0.000000 1.265171 6.614060 7.587392 2.906256 2.615551 3.713345 1.429560 3.695499 1.462860 2.527215 2.416182 0.000000 4.419926 8.803826 10.549884 3.524083 1.387768 1.359151 4.567332 5.787502 2.246808 2.159183 4.481913 3.691172 0.000000 4.982280 2.496906 3.626591 3.680582 6.413191 6.126098 2.792783 1.398472 5.015957 4.820311 2.448582 4.220139 6.926094 0.000000 6.303781 1.405950 2.433525 4.853384 7.772226 7.341945 4.166584 2.481842 6.377153 6.088325 3.748581 5.591501 8.224767 1.376475 0.000000 6.801538 2.424891 1.258471 6.120902 8.725662 8.570432 4.973388 3.784550 7.333154 7.255140 4.880475 6.328958 9.337023 2.444885 1.477007 0.000000 5.193472 5.151693 7.418779 1.022127 4.303993 2.752927 3.350926 2.610515 3.342575 2.095216 2.150761 3.928382 4.001296 4.007847 4.985914 6.369452 0.000000 3.050185 9.311247 10.534374 4.476841 1.020519 3.262691 4.310809 6.251205 2.147870 3.198286 4.846638 2.969189 2.169882 7.062000 8.436507 9.277513 5.292022 0.000000 5.302583 9.841647 11.632560 4.547023 2.182644 2.168939 5.643068 6.848809 3.287818 3.214954 5.560811 4.699223 1.086778 8.007402 9.297955 10.422195 4.918909 2.614063 0.000000 5.615261 2.841050 5.157771 2.507954 5.945970 4.935907 3.263358 1.021489 4.664127 3.893019 2.088359 4.500303 6.031510 2.108107 2.749512 4.199608 2.322599 6.808953 7.043629 0.000000 4.227670 3.461691 3.897823 3.960215 6.125877 6.237246 2.354185 2.085288 4.746327 4.864463 2.572386 3.689633 6.842587 1.092960 2.144030 2.639360 4.519589 6.642677 7.928169 3.008585 0.000000 6.116677 3.399913 2.078463 6.138192 8.348184 8.485392 4.581816 3.955839 6.984949 7.120788 4.789605 5.826645 9.106019 2.560598 2.171322 1.119402 6.557733 8.795358 10.190967 4.599383 2.265064 0.000000 7.392008 0.989261 3.786468 4.709103 8.116547 7.111722 5.042315 2.734006 6.797544 6.093943 4.114493 6.420184 8.231863 2.646192 2.015413 3.299558 4.415160 8.944572 9.237198 2.201388 3.723552 4.169661 0.000000 C8H7N5O3 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 0 0 214.1172999999999 AuxInfo=1/0/N:14,16,13,15,9,10,12,11,8,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.2,14.1,16.1/rA:23O1OO1NNN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s5;s4s6s9;s4s7s8;s1s7s9;s5s6;s8;s2s14;s3s15;s4;s5;s13;s8;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4977870 0.2146444 0.1877398 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= 6105 NPrTT= 32235 LenC2= 5273 LenP2D= 17851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.44D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -807.142830905367 -805.483787899792 1.659043005575 -806.696256656344 -1.212468756552 -807.448177131293 -0.751920474949 -807.460486126578 -0.012308995286 -807.469420383593 -0.008934257015 -807.473333508368 -0.003913124775 -807.473882152235 -0.000548643867 -807.473958071648 -0.000075919412 -807.473974333540 -0.000016261892 -807.473975451843 -0.000001118303 -807.473926675812 0.000048776031 -807.473926688356 -0.000000012544 -807.473926749474 -0.000000061118 -807.473926839756 -0.000000090282 -807.473926856772 -0.000000017016 -807.473926858281 -0.000000001510 -807.473926858355 -0.000000000074 -807.473926858371 -0.000000000016 -807.473926858393 -0.000000000022 -807.473926858 20 8.040319141066e+02 -3.887069169412e+03 1.275584796148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594610. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 8.85D+02 2.59D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 3.91D+02 4.17D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 1.66D+00 1.45D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 1.96D-03 5.27D-03. 66 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 5.94D-07 9.18D-05. 20 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 3.43D-11 7.04D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 3.36D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.535 4.150 138.237 0.001 -0.002 51.604 528.749 -3.355 344.356 0.024 -0.004 76.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT944.800S Fri Sep 1 12:37:51 2017 -18.81839 -18.75609 -18.74682 -14.09871 -14.09582 -14.09451 -14.03508 -14.01610 -10.06246 -10.02194 -10.00766 -10.00179 -9.98712 -9.98400 -9.97443 -9.97413 -0.99765 -0.99365 -0.96903 -0.94889 -0.94408 -0.90579 -0.85493 -0.83782 -0.75042 -0.72395 -0.65795 -0.63726 -0.61660 -0.59723 -0.57791 -0.56744 -0.55323 -0.52318 -0.50445 -0.47146 -0.46001 -0.45892 -0.43587 -0.43030 -0.42000 -0.41784 -0.38373 -0.36525 -0.36424 -0.36097 -0.34426 -0.33172 -0.31454 -0.28495 -0.26991 -0.26955 -0.25101 -0.22684 -0.21509 -0.20660 -0.20250 -0.10102 -0.08502 -0.04745 -0.04233 -0.03045 0.00846 0.02135 0.03239 0.05448 0.07282 0.07673 0.08383 0.10610 0.11236 0.12525 0.13275 0.15384 0.16046 0.16735 0.18229 0.19804 0.20641 0.20880 0.21704 0.23732 0.24138 0.24450 0.25132 0.26618 0.26643 0.28177 0.29230 0.30800 0.31848 0.32450 0.32681 0.33651 0.34106 0.35096 0.36427 0.36723 0.37642 0.38589 0.39989 0.40165 0.40836 0.40896 0.43820 0.45380 0.47386 0.48039 0.49007 0.49984 0.51181 0.52739 0.53402 0.54263 0.55028 0.59576 0.60157 0.63395 0.64964 0.65639 0.68198 0.68691 0.69845 0.72472 0.73007 0.74173 0.74227 0.76990 0.77428 0.78061 0.78900 0.79517 0.80931 0.81569 0.84979 0.87127 0.87931 0.91294 0.92544 0.93997 0.97864 1.01119 1.02652 1.04578 1.07438 1.09776 1.12169 1.14527 1.14844 1.23760 1.34494 1.36641 1.40783 1.44819 1.47487 1.66032 1.69319 1.71264 22.27215 22.35945 22.37890 22.45729 22.51519 22.53041 22.63522 22.65770 31.40946 31.42725 31.45243 31.50590 31.51696 41.47725 41.53568 41.56024 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 22 23 O O O N N N N N C C C C C C C C H H H H H H H -0.231080 -0.389781 -0.191656 -0.397319 -0.365311 -0.086454 -0.074277 -0.407727 0.079757 0.093584 0.260836 0.026488 -0.210200 -0.156702 0.146292 -0.129924 0.325396 0.345587 0.273504 0.284784 0.299627 0.168016 0.336561 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 15 16 O O O N N N N N C C C C C C C C -0.231080 -0.053220 -0.191656 -0.071923 -0.019723 -0.086454 -0.074277 -0.122943 0.079757 0.093584 0.260836 0.026488 0.063304 0.142925 0.146292 0.038092 0.00000 -2.96838791e+00 -2.22269743e+00 -1.56218421e-04 2.77534764e+02 4.15042994e+00 1.38236754e+02 1.32070818e-03 -2.18568606e-03 5.16040465e+01 -232.2068 -0.0005 0.0003 0.0007 6.3342 6.4084 12.7256 41.2002 62.3055 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 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