Gaussian 09 GINC-KIMIK2029 CBGUSER 000258755 EM64L-G09RevD.01 21-Feb-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 186.14849999999996 0 1 AuxInfo=1/0/N:10,8,9,14,11,5,6,15,13,12,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s4;s4;;s5;s6;s8s9;s7;s2s7;s3s7;s11;s3s14;s5;s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7646.inp" -scrdir="/scratch/" chk=000258755.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 000258755 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R25 R26 R27 1 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 2 4 18 12 13 15 5 6 8 16 9 17 11 12 13 10 19 10 20 21 14 22 23 24 15 25 26 1.3528 1.4293 1.0233 1.312 1.3544 1.359 1.4107 1.4079 1.3959 1.0858 1.3942 1.0902 1.4058 1.4687 1.4159 1.3979 1.09 1.3999 1.0904 1.087 1.3959 1.0893 1.0979 1.099 1.4044 1.0872 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 2 2 4 1 13 1 1 5 4 4 8 4 4 9 11 11 12 5 5 10 6 6 10 8 8 9 7 7 14 2 2 7 3 3 7 11 11 15 3 3 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 18 18 12 15 5 6 6 8 16 16 9 17 17 12 13 13 10 19 19 10 20 20 9 21 21 14 22 22 7 23 23 7 24 24 15 25 25 14 26 26 118.9674 122.6113 118.4209 119.4692 118.3204 116.9044 122.437 120.6586 119.0412 121.1454 119.8134 119.1045 120.3031 120.5923 119.6768 117.9557 122.3676 120.7037 119.4198 119.8765 120.7395 119.4546 119.8059 119.7525 120.167 120.0805 119.5017 120.4991 119.9992 118.8151 125.7353 115.4495 122.8054 116.2987 120.8959 118.8636 120.6846 120.4518 122.5533 116.0187 121.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 4 18 2 2 18 18 1 1 15 15 13 13 1 1 6 6 1 1 5 5 4 4 16 16 4 4 17 17 12 12 13 13 11 11 13 13 11 11 12 12 5 5 19 19 6 6 20 20 7 7 22 22 11 11 25 25 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 2 2 4 4 4 4 12 12 13 13 15 15 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 5 6 5 6 7 23 7 24 14 26 8 16 8 16 9 17 9 17 10 19 10 19 10 20 10 20 14 22 14 22 2 23 2 23 3 24 3 24 9 21 9 21 8 21 8 21 15 25 15 25 3 26 3 26 179.9114 0.122 -179.9147 0.1116 -0.1164 179.9099 179.9801 -0.0432 0.0007 -179.9985 -0.0011 -179.9986 -179.9701 0.0248 0.0041 179.999 179.9699 -0.0273 -0.0028 180.0 -0.0033 179.9977 -179.9983 0.0027 0.0006 -179.9993 179.9979 -0.0021 -179.9987 0.0019 -0.0002 -179.9996 179.9878 0.0088 -0.0107 -179.9897 -0.0001 179.999 179.9984 -0.0025 0.0012 -179.9989 -179.9998 0.0001 0.0001 -179.9998 -179.9999 0.0002 -0.0001 179.9996 179.9993 -0.001 0.0008 179.9982 -179.9989 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5533 LenP2D= 18646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.50D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01180 0.01304 0.01517 0.01704 0.01773 0.01779 0.01919 0.01956 0.01985 0.02017 0.02043 0.02063 0.02074 0.02082 0.02086 0.02102 0.02106 0.02113 0.02119 0.02130 0.02135 0.02209 0.02856 0.13854 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16027 0.20871 0.22000 0.22000 0.22001 0.22022 0.23100 0.23430 0.23499 0.24866 0.25050 0.29520 0.33041 0.33810 0.34180 0.34268 0.34774 0.34796 0.34829 0.34947 0.35148 0.35207 0.35541 0.39502 0.40677 0.41308 0.41658 0.43237 0.43765 0.44342 0.44603 0.45428 0.45608 0.46029 0.48259 0.51786 0.53173 0.57407 0.69570 RFO step: Lambda=-4.38296296D-05 EMin= 1.18026343D-02 1 2 3 0.00273450 0.00000314 0.00000000 0.00000192 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A37 A38 A39 A40 A41 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 D51 D52 D53 D54 D55 D56 2.57213 2.67288 1.94919 2.49487 2.57097 2.58834 2.68503 2.68146 2.66652 2.07559 2.66634 2.06495 2.68956 2.76868 2.70093 2.67529 2.07120 2.67694 2.07141 2.06983 2.66628 2.07414 2.09789 2.06832 2.67383 2.06925 2.07064 2.11701 2.10778 2.05839 2.06973 2.05414 2.06701 2.11862 2.09756 2.09088 2.09708 2.09523 2.08185 2.08072 2.12061 2.09522 2.04525 2.14271 2.10266 2.08407 2.09645 2.11224 2.07916 2.09178 2.08117 2.10052 2.10149 2.08676 2.09515 2.10128 2.11751 2.12952 2.03615 2.16137 2.03424 2.08757 2.07206 2.11200 2.09913 2.14678 2.02275 2.11365 3.14133 0.00035 -3.14146 0.00020 -0.00046 3.14120 3.14154 -0.00011 -0.00001 -3.14159 0.00000 -3.14159 -3.14152 0.00009 0.00000 -3.14158 3.14151 -0.00011 -0.00001 3.14155 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14158 -3.14156 0.00003 3.14159 0.00000 -0.00001 -3.14159 3.14152 -0.00002 -0.00008 3.14157 0.00001 3.14159 -3.14158 0.00000 -0.00002 3.14158 3.14157 -0.00002 0.00002 -3.14158 -3.14157 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00179 -0.00051 -0.00017 0.00207 -0.00046 0.00029 -0.00030 0.00035 -0.00079 -0.00031 -0.00111 -0.00009 -0.00029 -0.00097 -0.00016 -0.00095 -0.00021 -0.00069 -0.00018 -0.00029 -0.00064 -0.00031 -0.00018 0.00022 -0.00085 -0.00028 0.00000 0.00054 -0.00063 0.00009 0.00120 -0.00007 0.00021 0.00029 -0.00051 0.00016 -0.00012 -0.00005 0.00008 -0.00012 0.00004 0.00032 -0.00012 -0.00021 0.00008 -0.00004 -0.00004 0.00011 -0.00004 -0.00006 0.00007 -0.00006 -0.00001 0.00008 -0.00013 0.00006 0.00053 -0.00063 0.00010 0.00001 0.00009 -0.00010 0.00020 0.00000 -0.00019 -0.00010 0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00014 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00299 -0.00272 0.00009 0.00314 -0.00088 0.00098 -0.00075 0.00137 -0.00185 -0.00048 -0.00248 -0.00013 -0.00044 -0.00441 -0.00009 -0.00179 -0.00053 -0.00145 -0.00037 -0.00071 -0.00145 -0.00068 0.00015 0.00071 -0.00179 -0.00068 -0.00004 0.00265 -0.00417 0.00152 0.00199 -0.00081 0.00109 0.00073 -0.00182 0.00091 -0.00092 0.00001 0.00056 -0.00120 0.00065 0.00131 -0.00031 -0.00100 0.00013 -0.00034 0.00021 0.00023 -0.00020 -0.00003 0.00000 -0.00015 0.00015 -0.00015 -0.00071 0.00086 0.00251 -0.00462 0.00211 0.00053 0.00069 -0.00122 0.00075 0.00020 -0.00095 -0.00002 -0.00012 0.00014 0.00023 -0.00035 -0.00020 -0.00027 0.00036 0.00029 0.00002 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00008 0.00000 -0.00001 0.00007 0.00010 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00301 -0.00265 0.00007 0.00314 -0.00087 0.00097 -0.00074 0.00134 -0.00183 -0.00050 -0.00246 -0.00014 -0.00045 -0.00432 -0.00010 -0.00180 -0.00053 -0.00145 -0.00037 -0.00071 -0.00144 -0.00069 0.00012 0.00070 -0.00179 -0.00068 -0.00003 0.00265 -0.00415 0.00149 0.00213 -0.00078 0.00107 0.00074 -0.00182 0.00091 -0.00091 0.00000 0.00055 -0.00118 0.00063 0.00131 -0.00032 -0.00099 0.00013 -0.00032 0.00020 0.00023 -0.00020 -0.00004 0.00000 -0.00015 0.00016 -0.00013 -0.00071 0.00084 0.00251 -0.00458 0.00207 0.00052 0.00068 -0.00120 0.00075 0.00020 -0.00095 -0.00004 -0.00011 0.00015 0.00023 -0.00034 -0.00020 -0.00027 0.00036 0.00028 0.00002 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00008 0.00000 -0.00001 0.00007 0.00010 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 2.57514 2.67024 1.94926 2.49801 2.57010 2.58931 2.68429 2.68281 2.66469 2.07509 2.66387 2.06481 2.68911 2.76436 2.70083 2.67348 2.07067 2.67549 2.07104 2.06912 2.66483 2.07345 2.09801 2.06903 2.67204 2.06857 2.07061 2.11967 2.10363 2.05989 2.07186 2.05337 2.06808 2.11936 2.09574 2.09179 2.09617 2.09523 2.08241 2.07954 2.12124 2.09654 2.04493 2.14171 2.10279 2.08375 2.09665 2.11248 2.07897 2.09174 2.08117 2.10037 2.10165 2.08663 2.09444 2.10212 2.12002 2.12495 2.03822 2.16189 2.03492 2.08637 2.07281 2.11220 2.09817 2.14674 2.02265 2.11380 3.14156 0.00001 3.14152 -0.00007 -0.00010 3.14149 3.14156 -0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00000 0.00001 -3.14159 3.14156 -0.00006 -0.00004 3.14153 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002065 0.000379 0.009828 0.002733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191438e-05 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 R25 R26 R27 1 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 2 4 18 12 13 15 5 6 8 16 9 17 11 12 13 10 19 10 20 21 14 22 23 24 15 25 26 1.3611 1.4144 1.0315 1.3202 1.3605 1.3697 1.4209 1.419 1.4111 1.0984 1.411 1.0927 1.4233 1.4651 1.4293 1.4157 1.096 1.4166 1.0961 1.0953 1.4109 1.0976 1.1102 1.0945 1.4149 1.095 1.0957 -DE/DX = 0.0018|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0021|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 4 1 13 1 1 5 4 4 8 4 4 9 11 11 12 5 5 10 6 6 10 8 8 9 7 7 14 2 2 7 3 3 7 11 11 15 3 3 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 18 18 12 15 5 6 6 8 16 16 9 17 17 12 13 13 10 19 19 10 20 20 9 21 21 14 22 22 7 23 23 7 24 24 15 25 25 14 26 26 121.296 120.7668 117.9372 118.587 117.6938 118.4308 121.388 120.1812 119.7986 120.1536 120.0478 119.2814 119.2167 121.502 120.0475 117.1845 122.7681 120.4736 119.4087 120.1177 121.0227 119.1273 119.85 119.2425 120.3509 120.4066 119.5624 120.0432 120.3944 121.3241 122.0128 116.6631 123.8376 116.5533 119.6091 118.7203 121.0087 120.2711 123.0014 115.8953 121.1033 -DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 18 2 2 18 18 1 1 15 15 13 13 1 1 6 6 1 1 5 5 4 4 16 16 4 4 17 17 12 12 13 13 11 11 13 13 11 11 12 12 5 5 19 19 6 6 20 20 7 7 22 22 11 11 25 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 2 2 4 4 4 4 12 12 13 13 15 15 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 12 12 5 6 5 6 7 23 7 24 14 26 8 16 8 16 9 17 9 17 10 19 10 19 10 20 10 20 14 22 14 22 2 23 2 23 3 24 3 24 9 21 9 21 8 21 8 21 15 25 15 25 3 26 3 179.9852 0.0199 180.0075 0.0116 -0.0263 179.9778 179.9969 -0.0061 -0.0003 -179.9998 0.0001 180.0004 -179.9957 0.0049 0.0003 -179.9992 179.9954 -0.0065 -0.0005 179.9976 0.0006 -179.9994 -180.0 0.0 -0.0002 -180.0005 -179.9982 0.0015 179.9996 0.0 -0.0003 -179.9999 179.9957 -0.0014 -0.0044 179.9985 0.0005 179.9999 180.0006 0.0 -0.0012 179.9991 179.9988 -0.0009 0.001 -179.9993 -179.9987 0.001 0.0 180.0002 179.9996 -0.0002 0.0001 -180.0003 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:10,8,9,14,11,5,6,15,13,12,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s4;s4;;s5;s6;s8s9;s7;s2s7;s3s7;s11;s3s14;s5;s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.352821 0.000000 5.566238 4.213734 0.000000 1.429287 2.397058 6.361481 0.000000 2.420244 3.657172 7.745006 1.410673 0.000000 2.486680 2.839620 6.070405 1.407868 2.448988 0.000000 3.644930 2.394921 2.432484 4.789851 6.034721 5.019327 0.000000 3.702082 4.813919 8.695328 2.418745 1.395895 2.806212 7.208046 0.000000 3.743699 4.232113 7.261292 2.415619 2.805332 1.394165 6.390873 2.419878 0.000000 4.222784 5.051094 8.492730 2.794612 2.427994 2.428673 7.367272 1.397858 1.399872 0.000000 4.787002 3.666704 2.810597 6.048968 7.207191 6.394065 1.405810 8.450210 7.775039 8.705115 0.000000 2.301657 1.311951 3.778713 3.600493 4.721900 4.151523 1.468679 5.979669 5.544021 6.329154 2.485518 0.000000 4.211857 2.859386 1.354381 5.041329 6.411790 4.866736 1.415881 7.405631 6.132284 7.294739 2.418105 2.527494 0.000000 6.035676 4.814787 2.423479 7.210124 8.442571 7.372171 2.420283 9.628303 8.714822 9.756223 1.395947 3.762930 2.757222 0.000000 6.325344 4.997680 1.358987 7.306165 8.640497 7.196439 2.766200 9.699183 8.452797 9.624315 2.411198 4.234865 2.329709 1.404432 0.000000 2.641697 3.990476 8.196318 2.180261 1.085839 3.437791 6.249991 2.152843 3.891131 3.408327 7.282489 4.833098 6.843039 8.595334 8.961608 0.000000 2.737446 2.534778 5.101370 2.172446 3.436676 1.090199 4.361319 3.896408 2.163164 3.418523 5.765686 3.776819 3.976455 6.607921 6.291685 4.340915 0.000000 1.023348 2.090355 6.192713 2.117166 2.579638 3.390798 4.026974 3.970830 4.532011 4.769326 4.953541 2.565115 4.854716 6.294920 6.787627 2.357403 3.750408 0.000000 4.570749 5.771312 9.743142 3.407112 2.152068 3.896212 8.162388 1.090003 3.407876 2.158725 9.356490 6.871964 8.438665 10.577567 10.713200 2.471175 4.986409 4.657981 0.000000 4.632245 4.894584 7.363661 3.404361 3.895756 2.151242 6.846150 3.407475 1.090431 2.160134 8.250829 6.189556 6.367828 9.060555 8.633218 4.981540 2.485221 5.496075 4.307523 0.000000 5.309680 6.116958 9.414890 3.881598 3.411499 3.411161 8.406798 2.159321 2.160215 1.086987 9.758687 7.403507 8.260166 10.779206 10.587412 4.302820 4.313526 5.837269 2.487066 2.486708 0.000000 4.910804 4.010212 3.899857 6.279677 7.293448 6.840714 2.171914 8.611894 8.234877 9.032308 1.089282 2.706920 3.416092 2.157718 3.402940 7.205544 6.354002 4.848996 9.438470 8.821191 10.108928 0.000000 2.634360 2.146922 4.610315 4.057224 4.939064 4.880306 2.179075 6.290704 6.243518 6.851194 2.646524 1.097947 3.473624 4.038764 4.813015 4.804075 4.681336 2.448623 7.069170 6.996148 7.938024 2.401818 0.000000 3.852716 2.578333 2.088353 4.402066 5.809282 3.989638 2.193324 6.664701 5.175303 6.407136 3.426251 2.782411 1.099040 3.855684 3.307524 6.386092 3.013775 4.668681 7.729598 5.326836 7.327060 4.345234 3.859959 0.000000 6.945725 5.784316 3.399410 8.179510 9.365024 8.413857 3.412466 10.590847 9.768491 10.778635 2.163253 4.645952 3.843988 1.087206 2.168446 9.441781 7.676613 7.104129 11.511980 10.137213 11.813125 2.495403 4.734188 4.942049 0.000000 7.396126 6.058923 2.086452 8.332144 9.684673 8.136285 3.861047 10.706591 9.345415 10.563150 3.416765 5.329564 3.301391 2.185688 1.095553 10.036065 7.183870 7.879259 11.735282 9.442782 11.496660 4.327243 5.896754 4.170217 2.526694 0.000000 2.1455269 0.2234896 0.2024060 -9.93082 -9.92982 -9.92610 -9.92060 -9.91426 -9.90874 -9.90715 -9.90501 -9.90133 -9.89879 -0.95613 -0.86578 -0.80924 -0.76825 -0.73712 -0.70082 -0.68425 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1.65726 0.67415 1.07792 -0.82357 -0.08296 -1.81485 1.11157 0.26780 -0.01763 -0.10270 -0.08043 0.00862 0.00128 0.07237 -0.01584 0.01046 0.06184 -0.01015 -0.02455 -0.00228 0.01008 -0.10984 -0.02451 1 N 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 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 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 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 1 N 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 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 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15912 0.83111 0.82402 0.76031 0.92551 0.96823 1.20758 0.11975 0.18429 0.46483 1.15981 0.83018 0.89695 0.75098 0.87835 1.15670 0.86136 -0.07492 0.23987 0.26612 1.15977 0.83034 0.89155 0.73344 0.93315 1.18198 0.80879 -0.13403 0.30383 0.28777 1.17441 0.81410 0.77133 0.27814 0.84438 0.92297 0.80589 -0.09408 -0.19546 0.19433 1.17430 0.81415 0.74761 0.52587 0.91442 0.93171 0.80206 0.07920 0.17496 0.26752 1.17431 0.81414 0.75126 0.52024 0.95607 0.90218 0.78597 0.12012 0.10112 0.23856 1.17436 0.81398 0.76191 0.39042 0.91739 0.92557 0.77283 -0.15709 -0.23413 0.21329 1.17439 0.81415 0.75776 0.50056 0.93483 0.92883 0.75536 0.08485 0.00247 0.23919 1.17440 0.81412 0.75713 0.51334 0.92039 0.94726 0.74950 -0.06904 0.14270 0.24319 1.17436 0.81418 0.75363 0.51280 0.93615 0.91793 0.77543 0.11839 0.01357 0.24932 1.17437 0.81407 0.75646 0.51366 0.92888 0.94442 0.75283 0.00472 0.17711 0.24393 1.17428 0.81419 0.75785 0.52074 0.88158 0.92338 0.82520 0.04594 0.22265 0.24914 1.17439 0.81404 0.76230 0.55406 0.92126 0.91903 0.74957 0.16015 0.17763 0.20770 1.17438 0.81414 0.75788 0.49265 0.94284 0.92748 0.75727 0.10530 -0.02716 0.24283 1.17441 0.81421 0.76782 0.49253 0.91068 0.92096 0.75779 0.12523 0.15626 0.22483 0.51979 0.25547 0.51226 0.21781 0.49726 0.22908 0.51891 0.25384 0.51817 0.25092 0.51937 0.24761 0.51859 0.24793 0.51667 0.27178 0.51234 0.22042 0.51741 0.24948 0.51650 0.24241 -0.9983 4.5282 -0.0042 4.6369 -75.6013 -78.3745 -94.1757 8.1886 0.0003 -0.0065 7.1159 4.3426 -11.4585 8.1886 0.0003 -0.0065 18.5357 25.1811 -0.0554 -29.5597 31.4178 -0.1048 7.3306 -2.4647 -0.0301 0.0094 -5323.1741 -687.5626 -101.7889 83.9208 -0.0082 64.0031 -0.0221 -0.0528 -0.0039 -1094.7475 -1161.1268 -152.9272 -0.0197 -0.0348 -10.8165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:10,8,9,14,11,5,6,15,13,12,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s4;s4;;s5;s6;s8s9;s7;s2s7;s3s7;s11;s3s14;s5;s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.361115 0.000000 5.647276 4.286472 0.000000 1.414429 2.419374 6.514908 0.000000 2.435789 3.694441 7.898520 1.420857 0.000000 2.470774 2.860922 6.281751 1.418969 2.461603 0.000000 3.668372 2.429153 2.461573 4.848493 6.088943 5.119600 0.000000 3.729267 4.867895 8.900068 2.450027 1.411063 2.835457 7.296191 0.000000 3.747363 4.270527 7.511204 2.441875 2.823387 1.410964 6.512573 2.443410 0.000000 4.249200 5.109138 8.740811 2.835151 2.453871 2.461244 7.487703 1.415701 1.416576 0.000000 4.806825 3.711034 2.840331 6.096962 7.239750 6.497202 1.423254 8.518934 7.900036 8.818296 0.000000 2.305499 1.320228 3.802445 3.612011 4.740295 4.180732 1.465122 6.019496 5.589587 6.384450 2.502092 0.000000 4.286876 2.925996 1.360497 5.180302 6.551646 5.052043 1.429270 7.588365 6.346257 7.510904 2.434575 2.540899 0.000000 6.079453 4.877299 2.447285 7.296087 8.512780 7.521789 2.449058 9.741908 8.893542 9.921250 1.410933 3.790373 2.772692 0.000000 6.388571 5.065562 1.369692 7.431314 8.757735 7.386578 2.793050 9.867221 8.680582 9.843401 2.431339 4.258128 2.336468 1.414930 0.000000 2.662283 4.021740 8.307960 2.189305 1.098353 3.456989 6.269852 2.179349 3.921740 3.448150 7.269019 4.834142 6.947470 8.614158 9.029727 0.000000 2.700963 2.530285 5.322183 2.172831 3.445573 1.092723 4.465481 3.928058 2.190005 3.458145 5.882957 3.794758 4.166041 6.774765 6.496404 4.351311 0.000000 1.031464 2.086363 6.223132 2.105127 2.596266 3.384908 3.998659 4.002119 4.545749 4.804055 4.907684 2.535215 4.883445 6.271288 6.789847 2.373527 3.723548 0.000000 4.604309 5.828162 9.942203 3.440538 2.170537 3.931475 8.242439 1.096033 3.439997 2.182355 9.409960 6.909678 8.616738 10.675133 10.870159 2.499227 5.024039 4.695116 0.000000 4.633417 4.928161 7.637994 3.432302 3.919525 2.167484 6.981061 3.438161 1.096143 2.180353 8.398311 6.237704 6.594996 9.268131 8.891543 5.017878 2.515625 5.508828 4.348785 0.000000 5.344484 6.182694 9.685112 3.930455 3.446637 3.452351 8.540334 2.184251 2.185635 1.095306 9.886229 7.467796 8.492774 10.962705 10.829209 4.352916 4.364464 5.881588 2.519121 2.516538 0.000000 4.904450 4.041246 3.937917 6.283702 7.274215 6.901233 2.189643 8.623590 8.311517 9.091111 1.097588 2.725006 3.439423 2.182311 3.433344 7.137108 6.432950 4.771834 9.430300 8.921815 10.179545 0.000000 2.572569 2.128228 4.659603 3.985785 4.860671 4.844258 2.199725 6.233604 6.218010 6.820916 2.686674 1.110153 3.507677 4.093178 4.864076 4.699748 4.652847 2.332507 7.003859 6.982944 7.916210 2.439331 0.000000 3.936534 2.633295 2.092899 4.569209 5.983314 4.202568 2.187827 6.884681 5.418381 6.656621 3.432734 2.777217 1.094508 3.866927 3.314520 6.528231 3.229302 4.716032 7.948542 5.577845 7.592710 4.356138 3.870289 0.000000 6.990571 5.853403 3.427314 8.260495 9.424918 8.562398 3.450317 10.693431 9.945466 10.937397 2.186687 4.685075 3.867028 1.095000 2.182448 9.445732 7.845618 7.077549 11.594679 10.346495 11.990378 2.530380 4.801499 4.960918 0.000000 7.463145 6.128766 2.094660 8.468366 9.813101 8.343682 3.888140 10.891468 9.597101 10.804924 3.435580 5.353029 3.309177 2.191912 1.095737 10.111549 7.407106 7.883366 11.908851 9.731312 11.765237 4.356816 5.948247 4.181146 2.532960 0.000000 2.1956252 0.2153518 0.1961163 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5510 LenP2D= 18521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.07D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -627.044998217747 -627.080201302462 -0.035203084715 -627.165284875706 -0.085083573244 -626.950704586636 0.214580289070 -627.230765412908 -0.280060826271 -627.246263666299 -0.015498253392 -627.247183587691 -0.000919921392 -627.247308140651 -0.000124552960 -627.247313765527 -0.000005624876 -627.247315204869 -0.000001439342 -627.247260433281 0.000054771589 -627.247260422948 0.000000010333 -627.247260580025 -0.000000157078 -627.247260684465 -0.000000104440 -627.247260707273 -0.000000022809 -627.247260707868 -0.000000000594 -627.247260707899 -0.000000000032 -627.247260707908 -0.000000000008 -627.247260708 18 6.245805861548e+02 -3.129435021158e+03 1.042100957626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.92753751e-01 1.78153320e+00 -1.65538594e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014435779 -0.016946647 -0.000098993 -0.001909556 0.003258869 0.000055056 -0.002412241 -0.010817803 0.000005976 0.012690501 0.018296547 0.000056150 0.001088353 -0.001448777 0.000003954 0.011971713 -0.002659032 0.000010658 -0.015372050 0.006757921 0.000002984 -0.009271755 0.007170652 -0.000014518 -0.001500678 -0.008855678 -0.000005163 -0.009636509 -0.006634003 -0.000004052 0.002544703 0.005966008 -0.000002835 0.015208166 -0.010238258 -0.000031626 -0.001440347 -0.008490202 0.000006430 0.008682755 0.000796184 -0.000003706 0.006167561 -0.003537829 -0.000005647 0.001509193 0.007640279 0.000001293 0.002403943 0.001278881 0.000001221 0.000901222 0.005280513 0.000018525 -0.003447359 0.002082312 -0.000003863 0.000265714 -0.003524463 0.000000365 -0.004981664 -0.002504975 -0.000002195 -0.000950521 0.005207695 -0.000001288 -0.005192852 0.006659305 0.000015656 0.001840625 0.003280195 -0.000003012 0.004879902 0.001833507 -0.000002547 0.000396960 0.000148802 0.000001176 0.018296547 0.005986544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -627.250450693258 -627.251020481431 -0.000569788173 -627.250978329144 0.000042152287 -627.251028985699 -0.000050656555 -627.251030928148 -0.000001942449 -627.251038167289 -0.000007239141 -627.251037828324 0.000000338965 -627.251038321786 -0.000000493462 -627.251038340709 -0.000000018922 -627.251038369709 -0.000000029001 -627.251038371554 -0.000000001845 -627.251038371583 -0.000000000028 -627.251038371592 -0.000000000009 -627.251038372 13 6.241132390566e+02 -3.113429251048e+03 1.034336466105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 V V V -14.070600 -14.051570 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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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15912 0.83111 0.82465 0.75726 0.92826 0.96510 1.20570 0.11487 0.18775 0.46261 1.15982 0.83019 0.89565 0.76094 0.87236 1.15333 0.86089 -0.06748 0.24228 0.26668 1.15981 0.83030 0.89388 0.74571 0.92827 1.17224 0.80852 -0.12328 0.30055 0.28860 1.17440 0.81413 0.77065 0.28170 0.84046 0.92672 0.80471 -0.09434 -0.19151 0.19550 1.17433 0.81418 0.74650 0.53710 0.90628 0.92242 0.80127 0.07733 0.16552 0.27145 1.17434 0.81416 0.75088 0.53365 0.94931 0.89693 0.78224 0.11654 0.10282 0.24336 1.17438 0.81401 0.76051 0.40315 0.91004 0.92121 0.77257 -0.15686 -0.23943 0.21561 1.17443 0.81418 0.75749 0.51377 0.92641 0.92168 0.75170 0.07849 0.00959 0.24336 1.17443 0.81414 0.75683 0.52581 0.91120 0.94140 0.74531 -0.06250 0.13769 0.24696 1.17440 0.81421 0.75306 0.52760 0.92935 0.90790 0.77142 0.11959 0.01125 0.25435 1.17441 0.81409 0.75624 0.53009 0.91994 0.93788 0.74678 0.00708 0.17176 0.24668 1.17430 0.81419 0.75769 0.52743 0.88135 0.91393 0.82394 0.04114 0.21820 0.25112 1.17441 0.81405 0.76297 0.55505 0.91689 0.91890 0.74589 0.16217 0.17883 0.21108 1.17441 0.81416 0.75733 0.50374 0.93497 0.92186 0.75473 0.09512 -0.01848 0.24587 1.17444 0.81422 0.76845 0.49757 0.91191 0.91211 0.75340 0.12374 0.15196 0.22770 0.51458 0.26912 0.51105 0.21929 0.49470 0.23379 0.51587 0.25973 0.51556 0.25820 0.51539 0.25583 0.51472 0.25531 0.51294 0.28730 0.51438 0.21637 0.51365 0.25635 0.51607 0.24276 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 24 25 26 N N N C C C C C C C C C C C C H H H H H H H H H H H -0.436432 0.025329 -0.004603 0.477563 -0.416372 -0.364220 0.424816 -0.191086 -0.191261 -0.263149 -0.304937 -0.403293 -0.440230 -0.183701 -0.335478 0.216293 0.269660 0.271509 0.224401 0.226240 0.228781 0.229975 0.199766 0.269254 0.230000 0.241174 0.00000 -3.51864882e-01 1.77942105e+00 -6.32434266e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8944 4.5228 -0.0016 4.6104 -76.0269 -78.8818 -94.6243 8.7050 -0.0017 -0.0022 7.1508 4.2959 -11.4467 8.7050 -0.0017 -0.0022 17.3113 25.6383 -0.0262 -30.8391 35.0415 -0.0272 7.3869 -1.8140 -0.0173 0.0062 -5506.2096 -680.5247 -102.8096 107.4230 -0.0924 70.3463 0.0373 -0.0840 0.0485 -1138.5141 -1209.3296 -151.3984 0.0003 -0.0478 -10.9022 0 -627.2510384 7.203E-9 6.275E-4 5.3164121,3.1939103,-8.5103224,6.4719217,-0.001298,-0.0016085 C01 [X(C12H11N3)] -0.3518649 1.7794211 -0.0006324 @ -0.002762112 -0.000109730 -0.000017994 -0.000244468 -0.000361897 0.000007571 -0.000654882 0.000075523 -0.000000555 0.000717869 0.001174952 0.000007879 -0.000660403 -0.000555929 -0.000001853 -0.001331969 -0.000975398 -0.000002226 -0.000576858 0.000953226 -0.000000663 0.000451367 -0.000437669 -0.000000114 0.000410431 0.000749755 0.000000070 0.000383035 0.000397311 -0.000000178 0.000553109 -0.000285741 0.000000779 0.003312451 -0.000308862 -0.000004783 0.000622622 -0.000010679 0.000001032 -0.000595311 -0.000394295 0.000000124 0.000452342 0.001005242 -0.000000744 0.000021271 -0.000309842 0.000000958 -0.000034163 0.000112667 0.000001619 0.000374080 -0.000163622 0.000006550 0.000178347 -0.000109511 0.000000343 -0.000002866 0.000183212 0.000000151 0.000242827 0.000156579 -0.000000377 -0.000074682 -0.000315382 0.000000035 -0.000352355 -0.000176426 0.000002049 -0.000229670 -0.000050003 -0.000000009 -0.000192411 -0.000227143 -0.000000038 -0.000007600 -0.000016339 0.000000373 186.14849999999996 AuxInfo=1/0/N:10,8,9,14,11,5,6,15,13,12,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s4;s4;;s5;s6;s8s9;s7;s2s7;s3s7;s11;s3s14;s5;s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000258755 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:10,8,9,14,11,5,6,15,13,12,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s4;s4;;s5;s6;s8s9;s7;s2s7;s3s7;s11;s3s14;s5;s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8005.inp" -scrdir="/scratch/" chk=000258755-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 000258755 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.003312 0.000627 0.009230 0.003320 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.312931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.7284759134 172 404 172 52 52 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 26 26 26 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 0 0 0 186.14849999999996 AuxInfo=1/0/N:10,8,9,14,11,5,6,15,13,12,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s4;s4;;s5;s6;s8s9;s7;s2s7;s3s7;s11;s3s14;s5;s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.361115 0.000000 5.647275 4.286473 0.000000 1.414429 2.419374 6.514908 0.000000 2.435789 3.694441 7.898519 1.420856 0.000000 2.470775 2.860922 6.281751 1.418969 2.461603 0.000000 3.668372 2.429153 2.461573 4.848493 6.088943 5.119601 0.000000 3.729267 4.867895 8.900068 2.450027 1.411063 2.835457 7.296191 0.000000 3.747363 4.270527 7.511203 2.441876 2.823387 1.410964 6.512573 2.443410 0.000000 4.249200 5.109138 8.740810 2.835151 2.453870 2.461243 7.487703 1.415701 1.416577 0.000000 4.806825 3.711035 2.840332 6.096962 7.239750 6.497203 1.423255 8.518935 7.900036 8.818296 0.000000 2.305499 1.320228 3.802445 3.612011 4.740295 4.180733 1.465121 6.019497 5.589588 6.384450 2.502092 0.000000 4.286876 2.925996 1.360497 5.180302 6.551646 5.052043 1.429270 7.588365 6.346256 7.510904 2.434576 2.540898 0.000000 6.079453 4.877299 2.447286 7.296088 8.512780 7.521790 2.449058 9.741909 8.893542 9.921250 1.410934 3.790373 2.772693 0.000000 6.388571 5.065562 1.369692 7.431314 8.757734 7.386579 2.793050 9.867221 8.680582 9.843401 2.431339 4.258128 2.336469 1.414930 0.000000 2.662284 4.021740 8.307960 2.189305 1.098354 3.456989 6.269852 2.179349 3.921740 3.448149 7.269020 4.834142 6.947470 8.614158 9.029728 0.000000 2.700963 2.530285 5.322183 2.172831 3.445573 1.092723 4.465480 3.928058 2.190005 3.458145 5.882957 3.794758 4.166041 6.774765 6.496404 4.351311 0.000000 1.031464 2.086363 6.223132 2.105127 2.596266 3.384908 3.998660 4.002120 4.545750 4.804054 4.907684 2.535216 4.883445 6.271288 6.789847 2.373527 3.723548 0.000000 4.604309 5.828161 9.942203 3.440538 2.170537 3.931475 8.242439 1.096032 3.439997 2.182354 9.409960 6.909677 8.616737 10.675133 10.870158 2.499226 5.024039 4.695116 0.000000 4.633418 4.928161 7.637993 3.432303 3.919525 2.167484 6.981061 3.438162 1.096143 2.180354 8.398311 6.237704 6.594996 9.268132 8.891543 5.017878 2.515625 5.508829 4.348785 0.000000 5.344484 6.182694 9.685112 3.930455 3.446637 3.452351 8.540334 2.184250 2.185635 1.095306 9.886229 7.467796 8.492773 10.962705 10.829209 4.352915 4.364464 5.881588 2.519120 2.516539 0.000000 4.904449 4.041245 3.937918 6.283702 7.274214 6.901233 2.189643 8.623590 8.311517 9.091110 1.097588 2.725005 3.439424 2.182312 3.433345 7.137108 6.432949 4.771833 9.430299 8.921815 10.179544 0.000000 2.572568 2.128228 4.659603 3.985785 4.860671 4.844259 2.199726 6.233604 6.218011 6.820916 2.686674 1.110154 3.507677 4.093178 4.864076 4.699748 4.652847 2.332507 7.003858 6.982944 7.916210 2.439330 0.000000 3.936534 2.633296 2.092899 4.569209 5.983313 4.202568 2.187827 6.884681 5.418380 6.656621 3.432735 2.777217 1.094508 3.866928 3.314520 6.528231 3.229301 4.716032 7.948541 5.577845 7.592709 4.356138 3.870290 0.000000 6.990571 5.853403 3.427314 8.260496 9.424918 8.562398 3.450317 10.693432 9.945466 10.937397 2.186687 4.685074 3.867028 1.095000 2.182449 9.445733 7.845618 7.077549 11.594679 10.346495 11.990378 2.530380 4.801499 4.960919 0.000000 7.463145 6.128766 2.094660 8.468367 9.813100 8.343682 3.888140 10.891468 9.597101 10.804924 3.435580 5.353028 3.309178 2.191911 1.095737 10.111550 7.407106 7.883366 11.908850 9.731311 11.765237 4.356816 5.948247 4.181147 2.532960 0.000000 C12H11N3 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 0 0 0 186.14849999999996 AuxInfo=1/0/N:10,8,9,14,11,5,6,15,13,12,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s4;s4;;s5;s6;s8s9;s7;s2s7;s3s7;s11;s3s14;s5;s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1956247 0.2153518 0.1961163 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= 6328 NPrTT= 32733 LenC2= 5510 LenP2D= 18521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.07D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -627.061564404606 -627.092636990165 -0.031072585559 -627.169840347927 -0.077203357762 -626.977423557546 0.192416790382 -627.236717002555 -0.259293445009 -627.249926420118 -0.013209417563 -627.250867365097 -0.000940944980 -627.251021853832 -0.000154488735 -627.251028092493 -0.000006238661 -627.251029356263 -0.000001263770 -627.251039118471 -0.000009762208 -627.251038977244 0.000000141227 -627.251039241030 -0.000000263786 -627.251039270868 -0.000000029839 -627.251039289019 -0.000000018151 -627.251039289674 -0.000000000655 -627.251039289710 -0.000000000036 -627.251039289725 -0.000000000014 -627.251039290 18 6.241132354314e+02 -3.113429197620e+03 1.034336446986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281488. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.70D-15 1.23D-09 XBig12= 1.31D+03 3.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.70D-15 1.23D-09 XBig12= 2.21D+02 3.54D+00. 78 vectors produced by pass 2 Test12= 7.70D-15 1.23D-09 XBig12= 1.11D+00 1.37D-01. 78 vectors produced by pass 3 Test12= 7.70D-15 1.23D-09 XBig12= 6.04D-04 2.15D-03. 61 vectors produced by pass 4 Test12= 7.70D-15 1.23D-09 XBig12= 1.14D-07 4.30D-05. 13 vectors produced by pass 5 Test12= 7.70D-15 1.23D-09 XBig12= 7.77D-12 3.64D-07. 2 vectors produced by pass 6 Test12= 7.70D-15 1.23D-09 XBig12= 1.40D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.368 -2.999 150.656 -0.004 -0.015 57.588 671.771 -5.884 328.655 -0.001 -0.041 84.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062S 2018-02-21T20:43:28.000+01:00 -14.07060 -14.05157 -13.99834 -9.95737 -9.94563 -9.93471 -9.93345 -9.93207 -9.92651 -9.91952 -9.91289 -9.91157 -9.90885 -9.90380 -9.90341 -0.95527 -0.86266 -0.80864 -0.76318 -0.73521 -0.70003 -0.67985 -0.66215 -0.61023 -0.57513 -0.57062 -0.55030 -0.53340 -0.49634 -0.48785 -0.46489 -0.44249 -0.42550 -0.41242 -0.39844 -0.39377 -0.39374 -0.38337 -0.37728 -0.35819 -0.35766 -0.32801 -0.32560 -0.32011 -0.30691 -0.28079 -0.25547 -0.24750 -0.23444 -0.22885 -0.19806 -0.17908 -0.08772 -0.05993 -0.04069 -0.02463 -0.00392 0.03993 0.08588 0.09031 0.09331 0.10199 0.10337 0.11478 0.13102 0.13363 0.13828 0.14137 0.15316 0.16722 0.17999 0.18815 0.19155 0.20782 0.21770 0.22128 0.23711 0.23930 0.25225 0.26826 0.27436 0.27465 0.28044 0.29307 0.29412 0.32226 0.32567 0.32891 0.32924 0.33603 0.33889 0.35308 0.35575 0.36204 0.36364 0.37986 0.38403 0.38859 0.39523 0.39552 0.39963 0.40520 0.40831 0.41604 0.42981 0.43626 0.43863 0.44155 0.45174 0.47032 0.47623 0.48318 0.51678 0.56086 0.57534 0.58229 0.59410 0.59458 0.60361 0.61507 0.62370 0.62735 0.63948 0.64845 0.66178 0.67888 0.68919 0.70313 0.76887 0.79043 0.85247 0.87971 0.89386 0.90910 0.91574 0.92130 0.93392 0.95092 0.95971 0.99442 1.01650 1.03945 1.05030 1.09363 1.10690 1.13414 1.17429 1.17602 1.20426 1.25216 1.28055 1.30251 1.34331 1.41740 1.46632 1.49124 1.55651 22.27126 22.30823 22.47832 22.53393 22.55447 22.56824 22.61228 22.62975 22.64483 22.66794 22.72025 22.76510 31.44704 31.51021 31.55556 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 24 25 26 N N N C C C C C C C C C C C C H H H H H H H H H H H -0.436430 0.025331 -0.004601 0.477561 -0.416372 -0.364216 0.424816 -0.191087 -0.191263 -0.263147 -0.304934 -0.403294 -0.440234 -0.183699 -0.335481 0.216293 0.269659 0.271509 0.224402 0.226240 0.228781 0.229975 0.199765 0.269254 0.230000 0.241174 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 N N N C C C C C C C C C C C C -0.164921 0.025331 -0.004601 0.477561 -0.200079 -0.094557 0.424816 0.033314 0.034977 -0.034367 -0.074959 -0.203529 -0.170980 0.046301 -0.094307 0.00000 -3.47099549e-01 -1.78035731e+00 6.32303305e-04 3.50367870e+02 -2.99941748e+00 1.50655531e+02 -3.92416979e-03 -1.54621528e-02 5.75881094e+01 -0.0010 0.0008 0.0013 4.0972 6.7338 17.3624 36.4820 48.7815 55.9140 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 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|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 36.4600 48.7769 55.9080 115.9653 173.4643 220.6988 231.6799 252.8603 289.3687 375.6062 400.9001 409.3049 492.3622 504.0472 510.5492 607.7518 608.9477 614.4837 630.2351 655.1612 695.6296 716.3290 761.2104 808.4690 808.8403 833.6850 885.5281 899.6724 901.9053 920.3138 945.0231 967.1041 981.6466 981.7037 989.9840 998.4295 1018.6865 1026.8537 1076.0586 1111.0790 1136.6117 1169.9346 1177.7648 1196.7996 1233.3639 1273.8826 1296.8140 1313.6884 1330.0797 1350.1890 1391.0813 1413.2615 1439.7348 1454.6484 1482.8206 1528.4579 1538.4078 1576.7061 1585.4409 1604.2874 1612.9530 2962.0182 3108.0025 3117.0507 3129.7668 3134.7114 3141.6612 3152.5656 3162.1258 3162.8329 3182.6996 3379.0439 4.1762 4.6075 5.4734 4.7402 5.0229 2.4623 5.0657 6.2587 3.7477 5.1436 3.2449 2.9123 6.5739 3.5142 2.9905 7.1889 1.2737 6.7342 6.5633 6.2051 1.9390 1.8458 1.7042 1.6440 5.8261 1.2575 4.4382 1.4677 1.4479 1.3592 1.5693 1.3555 1.3879 6.1006 1.3106 3.6745 2.1413 2.9899 1.7395 1.8342 2.8665 1.0591 1.1092 1.3149 2.0008 2.2908 1.9614 2.8383 1.3113 1.5598 5.4336 2.1811 2.1722 2.3691 2.2742 2.2543 4.6293 5.7391 6.2353 4.6064 6.0175 1.0862 1.0883 1.0892 1.0866 1.0897 1.0930 1.0918 1.0988 1.0999 1.0955 1.0743 0.0033 0.0065 0.0101 0.0376 0.0890 0.0707 0.1602 0.2358 0.1849 0.4275 0.3073 0.2875 0.9389 0.5260 0.4593 1.5645 0.2783 1.4981 1.5360 1.5693 0.5528 0.5580 0.5818 0.6331 2.2457 0.5149 2.0505 0.7000 0.6939 0.6783 0.8257 0.7470 0.7880 3.4640 0.7568 2.1582 1.3092 1.8575 1.1867 1.3341 2.1819 0.8541 0.9065 1.1097 1.7932 2.1903 1.9435 2.8860 1.3668 1.6754 6.1951 2.5667 2.6529 2.9536 2.9462 3.1029 6.4552 8.4061 9.2344 6.9851 9.2237 5.6151 6.1941 6.2350 6.2709 6.3089 6.3562 6.3931 6.4733 6.4828 6.5383 7.2271 1.4362 0.1970 0.0965 0.5847 2.6876 29.0203 1.3167 0.4421 1.2170 12.3328 3.6957 0.0096 2.1739 11.2911 10.2001 4.9317 54.8944 1.6519 25.6374 2.1923 48.5562 35.4123 87.1116 26.5463 1.2732 0.0328 2.6450 44.8658 0.6543 1.7335 11.7195 0.0052 1.5068 2.0235 1.4120 4.7916 2.5095 5.0398 27.9834 34.3499 118.5716 0.8652 6.0501 1.0206 9.4109 175.9974 11.5240 0.8517 2.5992 21.7962 17.1318 42.6398 18.4790 8.2221 124.9173 86.6431 145.1264 198.6877 81.1243 6.5066 135.7595 61.2181 14.9274 10.0646 0.2570 11.7675 29.1766 17.2014 42.7424 26.9411 3.2274 1.6803 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 -0.23 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 -0.33 0.00 0.00 -0.14 0.00 0.00 -0.36 0.00 0.00 -0.02 0.00 0.00 0.40 0.00 0.00 -0.37 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 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