Gaussian 09 GINC-KIMIK2028 CBGUSER 000268848 EM64L-G09RevD.01 1-Mar-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 142.0944 0 1 AuxInfo=1/0/N:8,9,7,10,11,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:16ON2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;s1;s2;s3s4s5;s5;s7;s8;s2s9;s1s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32397.inp" -scrdir="/scratch/" chk=000268848.chk nprocshared=4 mem=7GB #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 000268848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 7 7 8 8 9 9 10 11 4 11 5 10 6 11 6 6 7 8 12 9 13 10 14 15 16 1.3715 1.4138 1.3656 1.3536 1.4365 1.3186 1.347 1.4721 1.4084 1.3985 1.0923 1.3958 1.0907 1.4076 1.0878 1.0975 1.0741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 2 2 6 3 3 4 5 5 8 7 7 9 8 8 10 2 2 9 1 1 3 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 10 11 6 6 7 7 4 5 5 8 12 12 9 13 13 10 14 14 9 15 15 3 16 16 106.9934 117.9743 104.8587 107.2385 116.7943 122.6366 120.5691 110.167 121.145 128.6881 118.386 120.4916 121.1224 119.5757 119.9686 120.4557 118.6128 121.0154 120.3719 122.8147 115.7937 121.3916 110.7424 116.029 133.2285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 10 10 5 5 11 11 6 6 1 1 2 2 7 7 2 2 6 6 5 5 12 12 7 7 13 13 8 8 14 14 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 4 11 11 5 5 10 10 6 6 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 3 16 6 7 9 15 4 5 1 16 3 5 3 4 3 4 8 12 8 12 9 13 9 13 10 14 10 14 2 15 2 15 0.0182 -0.0356 -179.9993 179.9727 0.006 0.011 179.9821 -0.0249 179.9937 0.0362 179.9914 0.0034 179.983 -179.8779 0.1445 0.0895 -179.8881 -0.0123 179.9755 -179.9778 0.01 0.0018 179.9989 -179.9859 0.0113 0.014 -179.9969 -179.9832 0.0059 -0.0211 -179.9906 179.9897 0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15471 LenC2= 2763 LenP2D= 10149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.63D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01135 0.01470 0.01727 0.01841 0.02023 0.02043 0.02061 0.02085 0.02100 0.02128 0.02194 0.02257 0.05206 0.08475 0.15650 0.16001 0.16001 0.16004 0.17212 0.20829 0.22058 0.22952 0.24536 0.25085 0.29438 0.32196 0.33978 0.34532 0.34771 0.35155 0.35286 0.37009 0.39747 0.41112 0.44132 0.44946 0.45798 0.48676 0.51418 0.52829 0.56123 0.64655 RFO step: Lambda=-1.69853174D-05. 1 2 3 0.00223871 0.00000972 0.00000000 0.00001117 0.00000370 0.00000370 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.80267 2.63543 2.59028 2.57109 2.68055 2.49584 2.56767 2.78860 2.68171 2.66585 2.06582 2.67001 2.06846 2.67633 2.06764 2.07102 2.05271 1.84693 2.04713 1.80698 1.78519 2.05171 2.15095 2.08052 2.00213 2.11643 2.16462 2.06747 2.08294 2.13278 2.07645 2.10041 2.10633 2.06863 2.11787 2.09669 2.15575 2.01868 2.10875 1.98344 2.04871 2.25095 -0.00776 0.01346 -3.14072 3.14158 0.00004 0.00005 -3.14157 0.00730 -3.13603 -0.01271 -3.13992 0.00049 -3.13932 -3.14059 -0.00089 0.00096 3.14065 -0.00012 3.14151 3.14152 -0.00003 0.00011 -3.14156 -3.14152 -0.00001 -0.00003 3.14153 -3.14154 0.00001 -0.00005 3.14156 3.14158 0.00001 -0.00095 0.00065 0.00027 0.00000 0.00102 -0.00012 -0.00006 -0.00018 0.00027 0.00039 -0.00001 0.00040 0.00012 0.00041 0.00017 -0.00006 0.00034 0.00085 -0.00006 -0.00004 -0.00028 0.00008 0.00008 -0.00016 0.00011 -0.00017 0.00005 -0.00003 0.00007 -0.00003 -0.00004 -0.00001 0.00005 -0.00009 0.00001 0.00008 0.00014 -0.00009 -0.00005 -0.00064 0.00048 0.00017 0.00050 -0.00086 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00032 0.00082 -0.00014 -0.00004 -0.00019 -0.00008 0.00007 -0.00008 0.00007 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00290 0.00573 0.00049 0.00022 -0.00059 -0.00174 0.00087 -0.00063 0.00068 0.00032 0.00007 0.00084 0.00017 0.00030 0.00025 0.00000 0.00039 0.00033 -0.00100 0.00136 0.00027 0.00066 0.00046 -0.00112 0.00004 0.00112 -0.00116 0.00024 -0.00073 0.00049 -0.00053 0.00017 0.00036 -0.00008 0.00019 -0.00011 0.00091 -0.00014 -0.00078 -0.00197 0.00022 0.00177 0.00680 -0.01174 -0.00080 0.00004 -0.00003 -0.00006 0.00001 -0.00632 -0.00484 0.01105 -0.00145 -0.00049 -0.00201 -0.00087 0.00074 -0.00080 0.00081 0.00011 0.00007 0.00004 0.00000 -0.00010 -0.00004 -0.00006 0.00001 0.00001 0.00005 -0.00005 -0.00001 0.00007 -0.00001 0.00003 -0.00005 -0.00398 -0.00174 -0.00003 -0.00028 0.00303 0.00116 -0.00102 0.00006 -0.00019 0.00031 -0.00010 -0.00025 0.00008 0.00036 0.00009 -0.00012 0.00012 0.00216 0.00083 -0.00004 0.00098 -0.00044 -0.00042 0.00087 -0.00164 -0.00118 0.00282 -0.00022 0.00111 -0.00089 0.00052 -0.00034 -0.00018 -0.00026 -0.00022 0.00048 -0.00044 -0.00017 0.00061 -0.00143 0.00073 0.00073 0.00092 -0.00179 0.00001 -0.00004 -0.00001 0.00003 -0.00006 -0.00115 -0.00079 0.00180 -0.00025 0.00010 -0.00026 -0.00018 0.00020 -0.00022 0.00017 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00004 0.00006 -0.00688 0.00399 0.00046 -0.00006 0.00244 -0.00058 -0.00016 -0.00057 0.00048 0.00063 -0.00004 0.00059 0.00025 0.00067 0.00034 -0.00012 0.00052 0.00249 -0.00017 0.00132 0.00126 0.00021 0.00004 -0.00025 -0.00160 -0.00006 0.00166 0.00002 0.00037 -0.00040 -0.00001 -0.00017 0.00018 -0.00035 -0.00003 0.00037 0.00047 -0.00031 -0.00016 -0.00338 0.00096 0.00251 0.00773 -0.01354 -0.00079 -0.00001 -0.00004 -0.00003 -0.00005 -0.00746 -0.00564 0.01285 -0.00171 -0.00038 -0.00226 -0.00105 0.00095 -0.00102 0.00098 0.00011 0.00007 0.00007 0.00004 -0.00010 -0.00002 -0.00007 0.00001 0.00004 0.00008 -0.00004 0.00000 0.00003 0.00005 -0.00001 0.00001 2.79579 2.63943 2.59074 2.57103 2.68299 2.49526 2.56751 2.78803 2.68219 2.66648 2.06578 2.67060 2.06872 2.67699 2.06799 2.07090 2.05323 1.84942 2.04695 1.80831 1.78645 2.05192 2.15099 2.08027 2.00054 2.11637 2.16628 2.06749 2.08331 2.13238 2.07644 2.10024 2.10651 2.06828 2.11784 2.09706 2.15622 2.01838 2.10859 1.98006 2.04967 2.25346 -0.00002 -0.00008 -3.14152 3.14158 0.00000 0.00002 3.14157 -0.00016 3.14152 0.00014 3.14156 0.00012 -3.14157 3.14154 0.00005 -0.00006 -3.14155 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00003 -3.14157 3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001023 0.000303 0.009249 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.516646e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 5 5 7 7 8 8 9 9 10 11 4 11 5 10 6 11 6 6 7 8 12 9 13 10 14 15 16 1.4831 1.3946 1.3707 1.3606 1.4185 1.3207 1.3588 1.4757 1.4191 1.4107 1.0932 1.4129 1.0946 1.4163 1.0941 1.0959 1.0862 -DE/DX = -0.001|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-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 4 5 6 1 2 2 6 3 3 4 5 5 8 7 7 9 8 8 10 2 2 9 1 1 3 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 10 11 6 6 7 7 4 5 5 8 12 12 9 13 13 10 14 14 9 15 15 3 16 16 105.8213 117.2918 103.5325 102.2841 117.5544 123.2404 119.2052 114.7138 121.2628 124.0234 118.4571 119.3436 122.1993 118.9715 120.3448 120.6837 118.5238 121.345 120.1312 123.5154 115.6621 120.8225 113.6429 117.3825 128.9699 -DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-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 11 4 4 10 10 5 5 11 11 6 6 1 1 2 2 7 7 2 2 6 6 5 5 12 12 7 7 13 13 8 8 14 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 4 11 11 5 5 10 10 6 6 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 3 16 6 7 9 15 4 5 1 16 3 5 3 4 3 4 8 12 8 12 9 13 9 13 10 14 10 14 2 15 2 -0.4444 0.7711 -179.9501 179.9995 0.0022 0.0028 180.0014 0.4181 180.3189 -0.728 180.0957 0.0282 -179.8695 180.0574 -0.0513 0.0548 -180.0539 -0.0067 179.9954 -180.0039 -0.0019 0.0061 -179.9983 -179.996 -0.0004 -0.0016 -180.0039 -179.9971 0.0006 -0.003 -180.0016 179.9992 -DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:8,9,7,10,11,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:16ON2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;s1;s2;s3s4s5;s5;s7;s8;s2s9;s1s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.259104 0.000000 2.249047 3.742690 0.000000 1.371513 2.934484 2.283043 0.000000 3.632469 1.365627 2.533401 2.541749 0.000000 2.188718 2.417531 1.436525 1.347017 1.472091 0.000000 4.653599 2.433757 2.931408 3.782766 1.408420 2.501917 0.000000 5.954930 2.810903 4.329372 4.949077 2.410828 3.768602 1.398461 0.000000 6.363902 2.424562 5.140533 5.162248 2.757073 4.228761 2.414699 1.395786 0.000000 5.603053 1.353604 4.861901 4.287470 2.330530 3.659959 2.760159 2.410630 1.407560 0.000000 1.413848 4.593596 1.318598 2.239077 3.585347 2.184900 4.211863 5.602514 6.307047 5.842655 0.000000 4.654681 3.414525 2.579814 4.077708 2.176719 2.730910 1.092332 2.174397 3.413399 3.852038 3.895006 0.000000 6.813922 3.901598 4.982850 5.908140 3.405392 4.657881 2.160823 1.090695 2.163592 3.407770 6.294896 2.507902 0.000000 7.442965 3.398868 6.211405 6.221472 3.844407 5.315703 3.408850 2.167071 1.087792 2.170905 7.391385 4.326641 2.509145 0.000000 6.250750 2.080737 5.797321 4.887973 3.305128 4.498173 3.856945 3.418313 2.189729 1.097461 6.672828 4.948384 4.335746 2.529210 0.000000 2.117915 5.666024 2.198313 3.226432 4.624849 3.253161 5.126279 6.524740 7.314532 6.904713 1.074127 4.657219 7.132876 8.392903 7.745881 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0.00032 -0.00252 0.00674 0.01178 0.00221 0.01235 0.00096 0.00046 0.00100 -0.00036 -0.00105 0.00183 0.00192 0.00063 0.00108 0.00112 0.00069 -0.00518 -0.00002 0.01256 -0.00428 -0.00743 -0.00753 -0.00036 -0.02813 0.02156 0.02205 0.03409 0.06810 0.00009 0.02906 0.07947 -0.10860 -0.04730 -0.00011 -0.02236 -0.01284 -0.00004 0.00013 0.07602 -0.00009 -0.02631 0.00008 -0.01013 0.00000 -0.00035 0.00023 0.00020 0.54530 -0.35238 0.28853 0.03717 -0.39596 -0.05166 -0.24516 -0.17570 -0.54961 0.15382 0.17340 -0.23719 0.06813 -0.00643 -0.55923 -2.34891 0.00387 0.30455 2.29938 -0.01267 0.39194 -0.00200 0.03038 -0.20657 -0.26128 -0.76637 -0.00117 -0.45665 0.71215 -0.00296 -0.16714 -0.08101 0.10798 0.17708 -0.37176 0.00227 0.04682 0.59001 -0.59458 -0.32001 0.24996 0.00585 -0.30498 1.24800 -0.00219 0.33238 0.54466 -0.02788 1.19052 -1.13834 -0.83763 0.62451 0.61344 -0.19147 -1.19400 -0.03631 0.88142 -1.19082 -2.38088 -2.50708 -1.21961 0.54094 1.05183 -0.59432 0.03211 -0.74441 -0.91730 -0.12048 0.04453 -0.04684 -0.00243 -0.00123 -0.01421 0.01527 -0.02767 -0.05848 0.00776 -0.05823 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13263 0.85891 0.98473 0.89228 1.07736 1.07259 1.21150 0.25962 0.22120 0.44200 1.15976 0.83029 0.89122 0.74854 1.00279 1.10650 0.81498 -0.01587 0.18625 0.26934 1.15987 0.83021 0.89652 0.76793 0.94191 1.09862 0.85768 -0.02090 0.30294 0.29946 1.16023 0.82966 0.93919 0.81127 0.73514 1.13133 0.90001 -0.02264 0.24781 0.26205 1.17435 0.81397 0.76791 0.38406 0.89131 0.90318 0.79823 -0.06207 0.02806 0.21490 1.17445 0.81385 0.78928 0.37446 0.93626 0.79848 0.82092 -0.07292 0.10069 0.23349 1.17436 0.81405 0.75722 0.52613 0.93453 0.94639 0.74489 0.01721 0.15213 0.22074 1.17441 0.81412 0.76001 0.50134 0.93262 0.94719 0.73527 -0.00125 0.08901 0.22871 1.17439 0.81414 0.75982 0.50052 0.95310 0.91948 0.74907 0.14544 -0.08594 0.23630 1.17442 0.81416 0.77095 0.49523 0.87411 0.96594 0.74668 0.13706 0.16673 0.21571 1.17453 0.81399 0.80553 0.43064 0.96681 0.75525 0.80582 0.10540 0.09602 0.19226 0.50989 0.20910 0.51626 0.23685 0.51588 0.24481 0.51480 0.23573 0.50862 0.20769 -1.7395 3.3095 0.0024 3.7388 -43.9967 -66.1289 -64.2195 5.6252 0.0103 -0.0129 14.1183 -8.0139 -6.1045 5.6252 0.0103 -0.0129 1.4848 7.1766 0.0574 -15.9894 23.5493 0.0730 8.4323 -2.7615 0.0234 -0.0121 -1566.6507 -427.5211 -64.9345 100.8227 0.2321 -9.7324 -0.1077 0.0646 -0.0653 -352.1881 -346.9884 -87.7444 -0.0477 0.0428 -4.2883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:8,9,7,10,11,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:16ON2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;s1;s2;s3s4s5;s5;s7;s8;s2s9;s1s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.295347 0.000000 2.273027 3.740732 0.000000 1.483111 2.871392 2.338787 0.000000 3.659308 1.370715 2.522359 2.503515 0.000000 2.214345 2.434713 1.418487 1.358752 1.475665 0.000000 4.673084 2.454633 2.904361 3.764016 1.419101 2.497006 0.000000 5.992404 2.844213 4.314839 4.932772 2.431419 3.781019 1.410710 0.000000 6.408595 2.446386 5.134296 5.126859 2.771314 4.246941 2.432557 1.412910 0.000000 5.643702 1.360560 4.853642 4.231367 2.332427 3.674861 2.772535 2.431700 1.416251 0.000000 1.394611 4.576543 1.320742 2.296168 3.563168 2.152494 4.184225 5.587886 6.296613 5.825602 0.000000 4.637543 3.425009 2.523111 4.053770 2.174708 2.695761 1.093185 2.197428 3.440954 3.864308 3.841039 0.000000 6.851192 3.938798 4.970778 5.902074 3.431484 4.672012 2.179088 1.094584 2.184681 3.433350 6.284223 2.546292 0.000000 7.493497 3.421962 6.212385 6.188008 3.864648 5.340060 3.436170 2.191310 1.094149 2.181436 7.387890 4.368931 2.540649 0.000000 6.298633 2.084147 5.793387 4.829375 3.306959 4.518234 3.867949 3.434999 2.190295 1.095936 6.660013 4.959026 4.356606 2.527035 0.000000 2.125643 5.656186 2.174588 3.317000 4.598156 3.224997 5.072916 6.483403 7.290785 6.888277 1.086247 4.564239 7.085896 8.375201 7.740292 0.000000 3.5533764 0.6905579 0.5781938 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15471 LenC2= 2763 LenP2D= 10150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.67D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -508.396237653932 -508.386868540285 0.009369113647 -508.468449676915 -0.081581136630 -508.464353478284 0.004096198631 -508.497469570398 -0.033116092113 -508.500832017029 -0.003362446631 -508.501064657630 -0.000232640602 -508.501089626103 -0.000024968472 -508.501093854277 -0.000004228174 -508.501041467170 0.000052387107 -508.501041422518 0.000000044652 -508.501041576137 -0.000000153619 -508.501041621725 -0.000000045588 -508.501041630467 -0.000000008743 -508.501041631304 -0.000000000836 -508.501041631359 -0.000000000055 -508.501041631386 -0.000000000027 -508.501041631381 0.000000000005 -508.501041631 18 5.065706291595e+02 -2.267155449069e+03 7.114591716550e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384958. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.84383112e-01 1.30204053e+00 9.28890722e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.035295993 0.012296857 0.000083004 0.003806959 -0.007343652 0.000001692 -0.001960368 0.006470127 0.000072583 -0.043706951 -0.039455100 -0.000079773 0.006344618 -0.009218691 0.000052252 0.017745113 0.022998410 -0.000022970 0.008131444 0.009075641 0.000004044 -0.003643325 0.011260946 -0.000008869 -0.009154249 -0.006636541 0.000025415 -0.000335795 -0.005840609 -0.000060544 -0.013523294 -0.003349032 -0.000093435 0.002009308 -0.000525224 -0.000007588 -0.001400775 0.002460283 -0.000004404 -0.004545661 -0.000754469 0.000003392 0.000145254 0.001133719 0.000017996 0.004791728 0.007427333 0.000017207 0.043706951 0.011818919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.507712617421 -508.507847323428 -0.000134706007 -508.507786303129 0.000061020300 -508.507856211716 -0.000069908587 -508.507859213096 -0.000003001380 -508.507859499728 -0.000000286632 -508.507859510428 -0.000000010700 -508.507859511646 -0.000000001218 -508.507859511731 -0.000000000085 -508.507859511743 -0.000000000012 -508.507859511749 -0.000000000007 -508.507859512 11 5.062863358852e+02 -2.261238525588e+03 7.087250999155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384893. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.872096 -14.076987 -14.040087 -14.015410 -10.016983 -9.991621 -9.972746 -9.952665 -9.941046 -9.934953 -9.933488 -1.074671 -0.893411 -0.878058 -0.815447 -0.748936 -0.720498 -0.622598 -0.608265 -0.578510 -0.554572 -0.500738 -0.469805 -0.447388 -0.440963 -0.434829 -0.406254 -0.386454 -0.378396 -0.367493 -0.345386 -0.316785 -0.299686 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1.807066 1.411000 1.304914 1.471288 1.455434 1.561929 1.494255 1.864080 1.181971 1.709735 1.505139 1.736527 2.241695 1.521655 1.342935 1.995420 1.443389 1.912121 1.918264 1.573908 1.858183 3.059767 1.880092 1.984752 1.639200 1.402938 2.053347 1.215884 1.258897 1.306868 1.338966 1.505065 1.646907 1.549717 1.363427 1.244639 1.899021 1.311169 1.281931 1.847750 1.889366 1.322701 1.340250 1.320896 2.168812 1.692579 2.409117 2.013638 1.441395 2.160983 1.738176 1.597065 2.608218 1.469983 2.593404 2.652172 2.992679 1.906628 2.017478 2.600287 2.606601 2.160625 2.770828 2.008508 2.190446 2.102527 2.079187 2.332913 2.445854 2.515300 2.302056 2.565816 2.517165 2.897656 2.699019 2.763724 2.786210 2.796501 2.575700 2.824734 2.613262 2.763070 2.640819 2.736759 3.910172 3.448765 4.127827 3.686091 4.992302 57.411477 57.399814 57.413316 57.402699 57.397205 57.392109 57.383886 80.067679 80.068953 80.068801 105.849117 5.062863358852D+02 PT410.200S Thu Mar 1 01:08:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C H H H H H -0.152819 0.006204 -0.134251 0.005944 0.086110 0.031050 -0.287661 -0.181407 -0.166302 -0.360978 -0.146251 0.281009 0.246891 0.239303 0.249468 0.283691 0.00000 -9.99162 -9.97275 -9.95266 -9.94105 -9.93495 -9.93349 -1.07467 -0.89341 -0.87806 -0.81545 -0.74894 -0.72050 -0.62260 -0.60827 -0.57851 -0.55457 -0.50074 -0.46980 -0.44739 -0.44096 -0.43483 -0.40625 -0.38645 -0.37840 -0.36749 -0.34539 -0.31679 -0.29969 -0.29057 -0.27296 -0.26156 -0.24564 -0.21631 -0.10782 -0.07305 -0.07041 -0.01622 -0.00209 0.08357 0.08447 0.09872 0.09964 0.11650 0.12304 0.13936 0.15152 0.17764 0.19501 0.21617 0.23070 0.24121 0.24525 0.24848 0.26011 0.28017 0.30197 0.30295 0.31114 0.31828 0.32768 0.34865 0.35601 0.36524 0.37004 0.38296 0.38956 0.38991 0.42362 0.43757 0.43925 0.44479 0.49484 0.52095 0.52436 0.54375 0.55953 0.57941 0.59908 0.60266 0.61852 0.62907 0.64973 0.68849 0.69277 0.69505 0.76402 0.79138 0.83260 0.87741 0.89904 0.92607 0.94680 0.97021 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13271 0.85888 0.98827 0.90440 1.06734 1.04970 1.20798 0.30771 0.21398 0.44912 1.15979 0.83026 0.89291 0.75748 0.99662 1.10228 0.81443 -0.01330 0.18815 0.27012 1.15988 0.83018 0.89865 0.76580 0.94005 1.08935 0.87223 -0.02290 0.28423 0.30183 1.16053 0.82937 0.95824 0.86512 0.68187 1.08103 0.90987 0.00471 0.23372 0.27824 1.17436 0.81397 0.76753 0.39508 0.89019 0.89878 0.79454 -0.06046 0.03174 0.21694 1.17445 0.81384 0.79083 0.37171 0.93622 0.81795 0.80328 -0.06627 0.08188 0.23540 1.17439 0.81406 0.75772 0.53303 0.93081 0.94272 0.73937 0.01500 0.14839 0.22386 1.17444 0.81414 0.75988 0.51464 0.92647 0.94146 0.73008 0.00107 0.08919 0.23116 1.17442 0.81416 0.75971 0.50990 0.94777 0.91271 0.74485 0.14202 -0.08260 0.23923 1.17444 0.81416 0.77157 0.49661 0.87113 0.96363 0.74446 0.13460 0.16694 0.21826 1.17453 0.81399 0.80562 0.42654 0.96193 0.77386 0.78929 0.10128 0.09774 0.18535 0.50911 0.20960 0.51420 0.24062 0.51291 0.25066 0.51530 0.23514 0.50458 0.21512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C H H H H H -0.180103 0.001260 -0.119296 -0.002699 0.077314 0.040714 -0.279330 -0.182528 -0.162171 -0.355813 -0.130124 0.281300 0.245180 0.236424 0.249566 0.280306 0.00000 -7.68067688e-01 1.34159311e+00 -3.96789565e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9522 3.4100 -0.0101 3.9293 -44.8622 -65.8949 -64.4808 6.1190 -0.0335 -0.0004 13.5504 -7.4822 -6.0682 6.1190 -0.0335 -0.0004 -4.6364 8.5929 -0.0337 -15.3418 25.1760 -0.1462 8.3829 -2.3158 -0.0255 -0.0257 -1584.0013 -434.0200 -65.4094 106.8421 -0.5439 -7.7183 0.0151 -0.1705 0.0097 -350.0566 -347.8127 -89.2338 -0.0206 -0.0998 -3.4305 0 -508.5078595 6.172E-9 5.524E-4 10.0744021,-5.5628678,-4.5115344,4.5492979,-0.0248707,-0.0003169 C01 [X(C7H5N3O1)] -0.7680677 1.3415931 -0.0039679 @ -0.001712325 -0.000691138 -0.001272844 -0.000102665 -0.000363671 -0.000009063 0.000442225 0.000609392 -0.001333775 0.000889971 -0.000049744 0.000424499 0.000305379 -0.000057015 -0.000001286 -0.000470999 -0.000896333 0.000487822 0.000415283 0.000264385 -0.000009149 -0.000163942 0.000240603 0.000016591 -0.000357480 -0.000114525 0.000003404 0.000293103 -0.000214977 -0.000007102 0.000470135 0.000752783 0.001789927 -0.000047439 0.000021031 -0.000007631 -0.000038075 0.000114169 -0.000000930 -0.000172587 0.000021451 -0.000002505 0.000048092 0.000043930 -0.000000949 0.000201324 0.000319658 -0.000077010 142.0944 AuxInfo=1/0/N:8,9,7,10,11,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:16ON2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;s1;s2;s3s4s5;s5;s7;s8;s2s9;s1s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000268848 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:8,9,7,10,11,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:16ON2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;s1;s2;s3s4s5;s5;s7;s8;s2s9;s1s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-327.inp" -scrdir="/scratch/" chk=000268848-Freq.chk nprocshared=4 mem=7GB #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 000268848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001790 0.000553 0.010139 0.003133 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.617229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.7192191118 120 284 120 38 38 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:8,9,7,10,11,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:16ON2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;s1;s2;s3s4s5;s5;s7;s8;s2s9;s1s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.295348 0.000000 2.273027 3.740731 0.000000 1.483112 2.871392 2.338787 0.000000 3.659309 1.370715 2.522359 2.503515 0.000000 2.214345 2.434713 1.418487 1.358752 1.475666 0.000000 4.673085 2.454632 2.904361 3.764016 1.419100 2.497006 0.000000 5.992405 2.844214 4.314840 4.932772 2.431419 3.781020 1.410710 0.000000 6.408595 2.446385 5.134295 5.126859 2.771314 4.246941 2.432557 1.412910 0.000000 5.643703 1.360560 4.853642 4.231367 2.332427 3.674861 2.772534 2.431700 1.416250 0.000000 1.394612 4.576544 1.320743 2.296168 3.563168 2.152494 4.184226 5.587886 6.296613 5.825603 0.000000 4.637543 3.425010 2.523111 4.053771 2.174708 2.695762 1.093185 2.197428 3.440954 3.864308 3.841039 0.000000 6.851192 3.938798 4.970777 5.902074 3.431484 4.672012 2.179087 1.094584 2.184681 3.433350 6.284223 2.546292 0.000000 7.493498 3.421962 6.212385 6.188008 3.864649 5.340061 3.436170 2.191310 1.094150 2.181436 7.387891 4.368932 2.540650 0.000000 6.298634 2.084147 5.793387 4.829375 3.306959 4.518234 3.867949 3.434999 2.190296 1.095936 6.660013 4.959026 4.356607 2.527036 0.000000 2.125643 5.656186 2.174588 3.316999 4.598156 3.224996 5.072917 6.483403 7.290784 6.888277 1.086247 4.564239 7.085896 8.375201 7.740292 0.000000 C7H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0944 AuxInfo=1/0/N:8,9,7,10,11,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:16ON2N2N2C3C3C3C3C3C3C3HHHHH/rB:;;s1;s2;s3s4s5;s5;s7;s8;s2s9;s1s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 3.5533765 0.6905579 0.5781937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15471 LenC2= 2763 LenP2D= 10150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.67D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -508.407623231701 -508.396502474919 0.011120756782 -508.473681211338 -0.077178736419 -508.472151953034 0.001529258303 -508.506249321831 -0.034097368796 -508.507744742941 -0.001495421110 -508.507890305354 -0.000145562413 -508.507915750762 -0.000025445408 -508.507920893434 -0.000005142671 -508.507921794575 -0.000000901141 -508.507855481538 0.000066313036 -508.507855503609 -0.000000022070 -508.507855563277 -0.000000059669 -508.507855628004 -0.000000064727 -508.507855640225 -0.000000012221 -508.507855640637 -0.000000000411 -508.507855640677 -0.000000000040 -508.507855640699 -0.000000000022 -508.507855640692 0.000000000006 -508.507855641 19 5.062863488860e+02 -2.261238517870e+03 7.087250942318e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27385089. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27375078. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.11D-15 1.96D-09 XBig12= 3.46D+02 1.32D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.11D-15 1.96D-09 XBig12= 1.05D+02 2.93D+00. 48 vectors produced by pass 2 Test12= 6.11D-15 1.96D-09 XBig12= 7.22D-01 1.42D-01. 48 vectors produced by pass 3 Test12= 6.11D-15 1.96D-09 XBig12= 6.82D-04 4.24D-03. 42 vectors produced by pass 4 Test12= 6.11D-15 1.96D-09 XBig12= 1.99D-07 5.62D-05. 13 vectors produced by pass 5 Test12= 6.11D-15 1.96D-09 XBig12= 1.72D-11 7.27D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.96D-09 XBig12= 1.75D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.633 -1.773 93.897 -0.053 -0.001 39.171 291.547 16.498 225.935 -0.122 0.008 58.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397.900S Thu Mar 1 01:10:11 2018 -18.87210 -14.07699 -14.04009 -14.01541 -10.01698 -9.99162 -9.97275 -9.95266 -9.94105 -9.93495 -9.93349 -1.07467 -0.89341 -0.87806 -0.81545 -0.74894 -0.72050 -0.62260 -0.60827 -0.57851 -0.55457 -0.50074 -0.46980 -0.44739 -0.44096 -0.43483 -0.40625 -0.38645 -0.37840 -0.36749 -0.34539 -0.31679 -0.29969 -0.29057 -0.27296 -0.26156 -0.24564 -0.21631 -0.10782 -0.07305 -0.07041 -0.01622 -0.00209 0.08357 0.08447 0.09872 0.09964 0.11650 0.12304 0.13936 0.15152 0.17764 0.19501 0.21617 0.23070 0.24121 0.24525 0.24848 0.26011 0.28017 0.30197 0.30295 0.31114 0.31828 0.32768 0.34865 0.35601 0.36524 0.37005 0.38296 0.38956 0.38991 0.42362 0.43757 0.43925 0.44479 0.49484 0.52095 0.52436 0.54375 0.55953 0.57941 0.59908 0.60266 0.61852 0.62907 0.64973 0.68849 0.69278 0.69505 0.76403 0.79138 0.83260 0.87741 0.89904 0.92607 0.94680 0.97021 1.00445 1.07990 1.09762 1.16199 1.17276 1.29190 1.30763 1.35371 1.44818 1.47362 1.60095 22.28124 22.41437 22.45158 22.51076 22.59994 22.64786 22.71744 31.42790 31.49919 31.52633 41.40988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C H H H H H -0.180102 0.001267 -0.119295 -0.002703 0.077307 0.040723 -0.279337 -0.182520 -0.162166 -0.355819 -0.130125 0.281298 0.245179 0.236422 0.249567 0.280305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C -0.180102 0.001267 -0.119295 -0.002703 0.077307 0.040723 0.001961 0.062659 0.074256 -0.106252 0.150180 0.00000 7.55698947e-01 1.34860333e+00 3.64447041e-03 1.50632597e+02 -1.77343551e+00 9.38973543e+01 -5.32633229e-02 -6.32342021e-04 3.91709297e+01 -18.3034 -12.3341 0.0005 0.0006 0.0010 1.6233 49.4094 106.1952 148.2105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2552 106.1730 148.2054 268.4227 344.7332 400.0981 439.8504 490.6123 578.6626 611.5067 697.1850 713.0129 748.1474 768.3602 806.5107 830.9581 896.1922 906.9091 915.3421 960.1868 970.2789 987.9589 1011.9655 1033.9299 1075.2784 1111.3066 1165.2998 1220.9405 1247.9811 1305.6977 1319.7875 1394.8554 1423.3089 1459.2303 1485.9096 1565.4820 1579.2284 3134.0403 3149.1756 3169.6758 3181.8935 3266.3680 6.7466 5.3243 5.9153 5.4837 8.8614 3.4529 7.3625 3.6317 4.0146 7.4281 7.2994 5.1670 1.8337 10.8899 2.3804 1.4377 7.9424 11.7018 1.2998 6.8633 1.4563 5.4581 1.3428 2.7685 1.9388 2.5956 1.0736 1.5970 2.4586 2.1122 10.8762 2.2193 2.2273 6.1824 5.1283 5.8377 5.9493 1.0888 1.0900 1.0957 1.1000 1.1012 0.0096 0.0354 0.0766 0.2328 0.6205 0.3257 0.8392 0.5150 0.7920 1.6366 2.0904 1.5477 0.6047 3.7880 0.9123 0.5849 3.7584 5.6706 0.6416 3.7282 0.8078 3.1389 0.8102 1.7437 1.3208 1.8887 0.8589 1.4026 2.2561 2.1216 11.1618 2.5441 2.6585 7.7563 6.6713 8.4292 8.7419 6.3011 6.3693 6.4859 6.5615 6.9223 0.0001 4.5149 3.0585 1.3247 0.5674 3.5319 4.1085 1.0304 6.9044 3.0787 24.4616 30.8848 36.8590 27.8757 31.0742 20.6890 4.5399 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