Gaussian 09 GINC-KIMIK2027 CBGUSER 000266922 EM64L-G09RevD.01 3-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 190.09589999999992 0 1 AuxInfo=1/0/N:10,13,9,12,14,11,8,6,4,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:21O1O1O1NNN2NNC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;s6s9;s3s7s8;s4;s10;s5;s13;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20730.inp" -scrdir="/scratch/" chk=000266922.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 000266922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 13 11 12 14 9 11 15 11 12 17 7 13 14 19 14 20 21 10 13 12 16 18 1.2128 1.211 1.2074 1.4001 1.4351 1.0326 1.4079 1.4476 1.0302 1.3498 1.3073 1.4545 1.026 1.3977 1.0019 1.0122 1.364 1.4817 1.452 1.0893 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 11 12 7 6 6 14 14 14 20 4 4 10 9 9 12 1 1 4 2 2 5 6 6 9 3 3 7 4 4 4 5 5 5 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 11 15 15 12 17 17 13 14 19 19 20 21 21 10 13 13 12 16 16 4 5 5 5 10 10 9 18 18 7 8 8 122.3256 120.6384 117.036 124.6338 117.1644 118.2018 120.4476 116.1736 122.4748 121.3517 125.3087 117.9928 116.6985 120.2888 119.0044 120.7068 122.6032 122.5137 114.8831 120.1834 124.2186 115.598 116.835 128.6144 114.5505 118.697 127.0595 114.2435 124.1016 123.0138 112.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 9 9 15 15 12 12 17 17 11 11 17 17 13 13 7 7 6 6 19 19 20 20 21 21 4 4 13 13 4 4 10 10 9 9 16 16 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 7 7 13 13 14 14 14 14 14 14 14 14 10 10 10 10 13 13 13 13 12 12 12 12 10 13 10 13 1 5 1 5 1 4 1 4 2 10 2 10 14 19 9 18 3 8 3 8 3 7 3 7 12 16 12 16 6 18 6 18 2 5 2 5 0.0002 179.9994 -179.9991 0.0001 -179.9963 -0.0015 0.0031 179.9979 179.9978 0.0033 -0.0021 -179.9967 -179.9964 -0.0036 0.0035 179.9963 -179.9989 -0.0015 179.9976 0.0011 0.0025 179.9964 -179.9949 -0.0011 -179.9999 0.0062 -0.0046 -179.9985 -0.0007 179.9995 -179.9998 0.0004 0.0026 179.9996 -179.9982 -0.0013 179.994 0.0022 -0.0061 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4249 LenP2D= 14529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00970 0.01008 0.01209 0.01291 0.01303 0.01319 0.01350 0.01404 0.01463 0.01510 0.01712 0.01722 0.01722 0.01736 0.01944 0.01959 0.02172 0.02918 0.13986 0.16000 0.16000 0.16000 0.16011 0.16054 0.16320 0.19959 0.22044 0.22268 0.23454 0.23533 0.24182 0.25000 0.25000 0.25023 0.25127 0.27451 0.32045 0.33684 0.34910 0.34947 0.36579 0.37803 0.39144 0.42379 0.42732 0.43149 0.43405 0.45069 0.45655 0.46367 0.47632 0.50913 0.55326 0.65523 0.86919 0.98951 1.00679 RFO step: Lambda=-7.52458046D-06. 1 2 3 0.00154191 0.00000211 0.00000000 0.00000157 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.37770 2.39109 2.36602 2.63014 2.65999 1.94063 2.65755 2.70522 1.93654 2.57031 2.48916 2.71036 1.94866 2.62603 1.92437 1.92253 2.61757 2.76595 2.76058 2.06128 2.08542 2.16349 2.06309 2.05660 2.23070 2.02214 2.03035 2.09893 2.07433 2.11038 2.09847 2.17421 2.03623 2.07274 2.10939 2.03509 2.13871 2.10405 2.12147 2.05767 2.14914 2.15891 1.97514 2.09906 2.20052 1.98360 2.05255 2.17959 2.05105 2.15442 2.17034 1.95842 0.00000 -3.14158 3.14158 0.00000 3.14153 0.00002 -0.00005 -3.14156 -3.14157 -0.00006 0.00004 3.14155 3.14156 0.00007 -0.00004 -3.14153 3.14159 0.00002 3.14155 0.00000 -0.00016 -3.14135 3.14141 0.00021 -3.14134 -0.00015 0.00018 3.14137 0.00001 -3.14157 -3.14159 0.00001 0.00002 3.14156 -3.14157 -0.00002 -3.14153 -0.00004 0.00006 3.14154 -0.00094 -0.00007 -0.00029 0.00075 -0.00022 -0.00005 0.00069 -0.00068 -0.00006 0.00006 -0.00022 -0.00015 -0.00009 0.00028 -0.00018 -0.00001 -0.00057 -0.00021 0.00009 -0.00002 -0.00001 -0.00015 0.00000 0.00016 -0.00030 -0.00009 0.00039 -0.00024 -0.00012 0.00003 0.00009 0.00020 -0.00009 -0.00011 -0.00011 -0.00009 0.00020 0.00013 0.00007 -0.00021 0.00014 -0.00029 0.00016 0.00019 -0.00046 0.00027 -0.00018 0.00025 -0.00007 0.00015 -0.00041 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00074 0.00071 0.00071 -0.00108 0.00022 0.00035 -0.00172 -0.00003 0.00010 0.00041 -0.00101 0.00005 -0.00032 -0.00014 -0.00017 0.00000 -0.00005 -0.00010 -0.00017 -0.00014 -0.00036 -0.00069 0.00106 -0.00053 0.00024 0.00029 -0.00017 0.00011 -0.00023 0.00011 0.00014 -0.00039 0.00025 -0.00007 -0.00005 0.00012 -0.00042 -0.00029 0.00071 0.00022 -0.00083 0.00061 -0.00013 -0.00064 0.00078 0.00004 -0.00056 0.00052 -0.00001 -0.00062 0.00062 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00004 0.00003 0.00004 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00106 -0.00023 -0.00049 0.00137 -0.00011 -0.00028 0.00152 -0.00115 -0.00015 0.00009 -0.00056 0.00002 -0.00024 0.00079 -0.00028 0.00012 -0.00114 -0.00076 0.00027 0.00004 0.00008 -0.00023 -0.00007 0.00030 -0.00095 -0.00112 0.00207 -0.00104 -0.00046 0.00012 0.00034 0.00122 -0.00049 -0.00073 -0.00046 -0.00051 0.00096 0.00053 0.00084 -0.00137 0.00053 -0.00103 0.00050 0.00111 -0.00171 0.00060 -0.00103 0.00172 -0.00069 0.00058 -0.00142 0.00084 0.00001 -0.00001 0.00005 0.00003 0.00023 -0.00007 0.00019 -0.00010 -0.00012 0.00018 -0.00014 0.00016 0.00015 -0.00022 0.00017 -0.00020 0.00005 -0.00014 0.00014 0.00000 0.00073 -0.00105 0.00092 -0.00086 -0.00103 0.00077 -0.00080 0.00100 -0.00005 -0.00005 -0.00003 -0.00004 -0.00007 0.00006 -0.00009 0.00004 -0.00026 0.00014 -0.00025 0.00014 -0.00064 0.00051 0.00022 0.00208 -0.00119 -0.00005 0.00187 -0.00288 -0.00018 0.00019 -0.00015 -0.00098 -0.00019 0.00048 -0.00042 -0.00005 -0.00114 -0.00081 0.00018 -0.00013 -0.00007 -0.00060 -0.00076 0.00136 -0.00148 -0.00089 0.00236 -0.00121 -0.00035 -0.00011 0.00046 0.00136 -0.00088 -0.00048 -0.00053 -0.00055 0.00108 0.00011 0.00055 -0.00066 0.00075 -0.00186 0.00110 0.00097 -0.00236 0.00138 -0.00099 0.00116 -0.00017 0.00058 -0.00204 0.00146 0.00001 -0.00001 0.00004 0.00003 0.00022 -0.00006 0.00018 -0.00010 -0.00011 0.00017 -0.00013 0.00016 0.00014 -0.00021 0.00016 -0.00019 0.00005 -0.00014 0.00013 0.00000 0.00070 -0.00101 0.00089 -0.00082 -0.00099 0.00074 -0.00076 0.00096 -0.00005 -0.00005 -0.00003 -0.00003 -0.00007 0.00006 -0.00008 0.00004 -0.00024 0.00013 -0.00024 0.00014 2.37706 2.39161 2.36624 2.63222 2.65880 1.94058 2.65942 2.70235 1.93636 2.57051 2.48901 2.70938 1.94847 2.62651 1.92396 1.92248 2.61643 2.76514 2.76076 2.06115 2.08535 2.16290 2.06233 2.05796 2.22922 2.02125 2.03271 2.09772 2.07398 2.11027 2.09893 2.17557 2.03535 2.07226 2.10886 2.03453 2.13979 2.10416 2.12201 2.05701 2.14989 2.15705 1.97624 2.10004 2.19816 1.98499 2.05156 2.18075 2.05088 2.15500 2.16830 1.95988 0.00001 -3.14159 -3.14156 0.00003 -3.14144 -0.00004 0.00013 3.14152 3.14151 0.00012 -0.00009 -3.14148 -3.14148 -0.00014 0.00012 3.14146 -3.14155 -0.00011 -3.14151 0.00000 0.00054 3.14082 -3.14089 -0.00061 3.14086 0.00059 -0.00058 -3.14085 -0.00003 3.14156 3.14157 -0.00002 -0.00005 -3.14157 3.14154 0.00002 3.14141 0.00009 -0.00018 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000939 0.000220 0.005542 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.089543e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 13 11 12 14 9 11 15 11 12 17 7 13 14 19 14 20 21 10 13 12 16 18 1.2582 1.2653 1.252 1.3918 1.4076 1.0269 1.4063 1.4315 1.0248 1.3602 1.3172 1.4343 1.0312 1.3896 1.0183 1.0174 1.3852 1.4637 1.4608 1.0908 1.1036 -DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 9 9 11 11 11 12 7 6 6 14 14 14 20 4 4 10 9 9 12 1 1 4 2 2 5 6 6 9 3 3 7 4 4 4 5 5 5 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 11 15 15 12 17 17 13 14 19 19 20 21 21 10 13 13 12 16 16 4 5 5 5 10 10 9 18 18 7 8 8 123.9589 118.2065 117.8346 127.8097 115.8599 116.3304 120.2596 118.8503 120.916 120.2337 124.5732 116.6676 118.7592 120.8592 116.6018 122.5389 120.553 121.551 117.8959 123.1367 123.6963 113.167 120.2675 126.0803 113.6521 117.6025 124.8812 117.5162 123.4394 124.3516 112.209 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003 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 11 11 15 15 9 9 15 15 12 12 17 17 11 11 17 17 13 13 7 7 6 6 19 19 20 20 21 21 4 4 13 13 4 4 10 10 9 9 16 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 7 7 13 13 14 14 14 14 14 14 14 14 10 10 10 10 13 13 13 13 12 12 12 10 13 10 13 1 5 1 5 1 4 1 4 2 10 2 10 14 19 9 18 3 8 3 8 3 7 3 7 12 16 12 16 6 18 6 18 2 5 2 0.0001 -179.9994 -180.0005 0.0 -180.0036 0.001 -0.003 180.0016 180.0013 -0.0034 0.002 -180.0026 -180.0017 0.0041 -0.0025 180.0033 -180.0003 0.0014 -180.0027 0.0002 -0.009 180.0137 -180.0107 0.012 180.0145 -0.0084 0.0104 -180.0125 0.0007 180.0011 180.0002 0.0006 0.001 -180.0017 180.0015 -0.0012 180.0037 -0.0025 0.0033 -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 0 190.09589999999992 AuxInfo=1/0/N:10,13,9,12,14,11,8,6,4,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:21O1O1O1NNN2NNC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;s6s9;s3s7s8;s4;s10;s5;s13;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586104 0.000000 6.197284 8.519533 0.000000 2.297953 4.059381 4.717072 0.000000 2.318119 2.268272 7.122672 2.405793 0.000000 4.928330 5.996412 2.735069 2.789421 5.017620 0.000000 6.235086 7.176010 2.354327 4.137659 6.349306 1.349792 0.000000 8.117284 9.547138 2.291407 6.262218 8.591569 3.601604 2.377083 0.000000 3.575419 3.612494 4.930381 1.400126 2.793455 2.400997 3.656948 5.992185 0.000000 4.067454 2.401995 6.265398 2.397377 2.439366 3.640572 4.778958 7.153607 1.364035 0.000000 1.212799 3.580877 5.974730 1.435115 1.407943 4.224107 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0.00000 0.00076 0.00000 0.01082 0.00001 -0.01120 0.00000 0.00272 0.00000 -0.00167 0.00001 -0.00001 0.00000 0.00000 -0.00019 0.44382 0.76123 0.31378 -0.00005 -0.75756 -0.83629 -0.93207 -0.36466 -1.02594 -0.42674 -0.12360 -0.00630 0.31541 0.22940 -0.22692 0.17181 0.00003 -0.00005 0.10502 0.24405 -0.00011 -0.61883 -0.04134 -0.07345 -0.01141 -0.43574 -0.00013 -0.08934 -0.32248 -0.00008 -0.25583 -0.25894 -0.00008 0.15959 -0.30875 0.40006 0.00002 0.24259 0.03131 0.00006 0.00073 0.00006 -0.05627 -0.29146 0.34506 -0.08295 -0.00005 -0.06167 -0.08303 0.00006 -0.14495 -0.08225 -0.16718 0.22460 -0.00027 1.04766 -0.00016 0.66930 -1.71030 0.00449 0.10712 0.46806 -0.40061 -0.70416 0.15032 1.74685 0.27971 -0.28432 0.35274 -0.23410 0.42122 0.12092 -0.10183 -0.00199 0.28426 0.10162 -0.30241 0.66728 -0.10910 -0.01725 -0.08531 -0.10885 -0.05929 -0.02607 -0.00045 -0.01641 -0.01212 0.00155 -0.00181 -0.00126 0.00692 -0.02605 -0.02776 -0.00004 -0.00580 -0.02523 -0.00679 -0.00165 0.00127 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85926 0.97203 0.82721 1.30255 1.05782 1.05672 0.42504 0.19812 0.37502 1.13243 0.85925 0.97181 0.83114 1.12988 1.26138 1.02400 0.25097 0.38591 0.36324 1.13245 0.85923 0.97741 0.81660 1.29752 1.06008 1.05561 0.42611 0.19833 0.36774 1.15913 0.83115 0.82397 0.75519 0.98238 0.97038 1.16717 0.19926 0.10207 0.45927 1.15924 0.83106 0.83401 0.72706 0.97578 0.97323 1.15487 0.19453 0.08565 0.47807 1.15980 0.83021 0.89856 0.73994 0.86341 1.18201 0.85017 -0.08292 0.22803 0.26378 1.15916 0.83117 0.83193 0.71817 0.91207 0.97420 1.20882 0.12208 0.17778 0.47705 1.15907 0.83139 0.82159 0.71655 0.95840 0.98878 1.21329 0.20771 0.18609 0.56415 1.17444 0.81404 0.77550 0.28522 0.95246 0.83981 0.77222 -0.08061 -0.15260 0.18492 1.17421 0.81416 0.74307 0.54318 0.89156 0.94659 0.83939 -0.00918 0.19451 0.28149 1.17442 0.81439 0.79245 0.12885 0.84960 0.88115 0.78935 0.21608 0.06555 0.15146 1.17450 0.81408 0.79683 0.18926 0.93086 0.82656 0.75958 0.09730 0.06600 0.15423 1.17429 0.81424 0.76141 0.47981 0.87442 0.92573 0.82549 0.03341 0.21458 0.23821 1.17448 0.81453 0.79932 0.09382 0.84870 0.86819 0.78511 0.11046 0.06016 0.13957 0.47168 0.14837 0.50899 0.24197 0.47944 0.16175 0.51211 0.26126 0.49429 0.22190 0.50095 0.19287 0.48840 0.16000 7.7588 -5.9664 -0.0027 9.7876 -66.7286 -86.8806 -82.2017 -22.4807 -0.0108 -0.0044 11.8751 -8.2770 -3.5981 -22.4807 -0.0108 -0.0044 250.9073 -44.0918 -0.0179 45.5222 -17.4379 0.0008 -9.0670 7.4662 -0.0383 0.0251 -3332.0926 -858.9231 -77.7884 -496.9079 -0.2911 12.3548 -0.2252 -0.1238 -0.1906 -938.8586 -778.0788 -147.5451 -0.1179 -0.0534 12.1500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09589999999992 AuxInfo=1/0/N:10,13,9,12,14,11,8,6,4,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:21O1O1O1NNN2NNC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;s6s9;s3s7s8;s4;s10;s5;s13;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689733 0.000000 6.088726 8.590935 0.000000 2.345376 4.105264 4.689196 0.000000 2.350367 2.340152 7.033985 2.348752 0.000000 4.844295 6.029683 2.784371 2.698329 4.901252 0.000000 6.144245 7.236601 2.367246 4.055938 6.249513 1.360151 0.000000 8.019681 9.578300 2.337143 6.188104 8.477992 3.603114 2.344127 0.000000 3.623360 3.657474 4.972599 1.391813 2.741834 2.379913 3.646507 5.965302 0.000000 4.146878 2.431502 6.337392 2.415274 2.421014 3.660492 4.817057 7.161078 1.385159 0.000000 1.258227 3.667485 5.869093 1.407608 1.406315 4.101332 5.455398 7.537397 2.471282 2.888672 0.000000 3.692562 1.265313 7.349359 2.842363 1.431543 4.850585 6.106872 8.434853 2.471829 1.460838 2.548605 0.000000 4.773267 4.925250 4.101228 2.429802 4.202620 1.317209 2.321787 4.665525 1.463679 2.498403 3.763068 3.834986 0.000000 6.632357 8.435514 1.252045 4.858686 7.179051 2.406189 1.434262 1.389637 4.781978 6.059979 6.182330 7.247859 3.620460 0.000000 2.579009 5.132202 3.780537 1.026938 3.286328 2.296191 3.567641 5.493785 2.083955 3.328839 2.094244 3.869083 2.564593 4.120038 0.000000 5.237657 2.716978 6.835250 3.411839 3.414178 4.060011 5.011694 7.321547 2.165562 1.090782 3.979446 2.194289 2.760026 6.368540 4.239212 0.000000 2.554391 2.529861 7.909450 3.271965 1.024774 5.893559 7.247976 9.448797 3.766603 3.347183 2.070041 2.097820 5.227008 8.129838 4.130156 4.258648 0.000000 5.754825 5.086817 4.803343 3.418445 4.855637 2.148361 2.647470 4.863805 2.202882 2.725123 4.660348 4.180812 1.103557 4.074283 3.660362 2.528931 5.868680 0.000000 6.923726 7.416588 3.276398 4.707868 6.738298 2.086766 1.031189 2.510131 4.020096 4.991129 6.113643 6.383830 2.566230 2.147066 4.382757 4.959323 7.758187 2.437354 0.000000 8.596680 9.673466 3.264241 6.600288 8.804927 3.914440 2.556897 1.018335 6.166701 7.242186 7.990394 8.597491 4.763771 2.138723 6.025849 7.249766 9.804837 4.726377 2.290460 0.000000 8.569043 10.462678 2.555768 6.905707 9.233991 4.440244 3.272380 1.017360 6.820034 8.063867 8.206166 9.290722 5.583620 2.057946 6.123305 8.280878 10.177606 5.852401 3.525149 1.751839 0.000000 1.6364862 0.2802373 0.2392648 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4254 LenP2D= 14543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -731.020317363368 -730.070797733385 0.949519629984 -730.804005686977 -0.733207953592 -731.326817817832 -0.522812130855 -731.333793189963 -0.006975372132 -731.402163212612 -0.068370022649 -731.406378953776 -0.004215741164 -731.407225005500 -0.000846051724 -731.407339558010 -0.000114552510 -731.407355268081 -0.000015710071 -731.407356884957 -0.000001616876 -731.407393791204 -0.000036906246 -731.407393601012 0.000000190191 -731.407393923273 -0.000000322261 -731.407393958153 -0.000000034880 -731.407393981391 -0.000000023238 -731.407393982769 -0.000000001378 -731.407393982826 -0.000000000057 -731.407393982838 -0.000000000012 -731.407393982832 0.000000000006 -731.407393983 20 7.287749412429e+02 -3.364403454571e+03 1.077971267090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05253358e+00 -2.34736007e+00 -1.05991799e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008188963 0.067123669 0.000036524 -0.062781851 -0.051036384 -0.000028522 -0.014440451 0.062504328 0.000029940 -0.008020887 -0.010165971 -0.000001968 0.021067455 -0.003115959 0.000007726 -0.005285503 0.002562031 -0.000000397 0.015980061 0.011483420 0.000004496 -0.007134081 0.003725667 -0.000002643 0.022343366 0.013478557 0.000005593 -0.013320702 -0.015637440 -0.000003371 0.013334379 -0.050607797 -0.000034995 0.040962893 0.053441172 0.000018222 -0.020590182 0.004500326 0.000004821 0.016391434 -0.062864795 -0.000021488 -0.004658745 -0.005097180 -0.000002292 0.003137683 -0.001546295 -0.000000609 0.005135366 -0.003037133 -0.000000701 0.004596058 -0.002588945 -0.000001942 0.000584768 -0.003400751 -0.000002355 -0.000047726 -0.015794130 -0.000009710 0.000935627 0.006073611 0.000003672 0.067123669 0.021750775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.421543053696 -731.421565669429 -0.000022615733 -731.421441821836 0.000123847593 -731.421623219096 -0.000181397261 -731.421628943812 -0.000005724716 -731.421629260957 -0.000000317144 -731.421629307150 -0.000000046194 -731.421629311616 -0.000000004466 -731.421629312081 -0.000000000465 -731.421629312179 -0.000000000098 -731.421629312201 -0.000000000021 -731.421629312210 -0.000000000010 -731.421629312 12 7.283110670189e+02 -3.360031665218e+03 1.075976417511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85918 0.97598 0.85048 1.29949 1.01885 1.05969 0.43780 0.21483 0.38864 1.13254 0.85916 0.97617 0.85616 1.10538 1.24096 1.02359 0.27185 0.40135 0.37860 1.13254 0.85917 0.97970 0.83985 1.29616 1.02411 1.05734 0.44376 0.21465 0.38278 1.15910 0.83115 0.82557 0.74229 1.00203 0.97635 1.16077 0.19580 0.08210 0.44942 1.15921 0.83108 0.83371 0.72108 0.98827 0.97553 1.14976 0.18938 0.07768 0.46987 1.15982 0.83021 0.89764 0.75337 0.85454 1.18030 0.85040 -0.06885 0.22797 0.26672 1.15917 0.83116 0.83317 0.71328 0.91196 0.97538 1.20717 0.12248 0.17479 0.47341 1.15908 0.83139 0.82117 0.72194 0.96164 0.98191 1.21016 0.20662 0.18905 0.55617 1.17442 0.81406 0.77545 0.28601 0.95289 0.83816 0.77845 -0.08608 -0.15780 0.19084 1.17426 0.81417 0.74547 0.55202 0.88492 0.94493 0.82234 -0.00946 0.19210 0.27432 1.17445 0.81442 0.79189 0.13563 0.84418 0.87435 0.78604 0.23197 0.05439 0.15698 1.17455 0.81414 0.79442 0.21461 0.91411 0.82367 0.75131 0.08929 0.07239 0.16688 1.17429 0.81424 0.76208 0.48375 0.87880 0.92307 0.82285 0.03368 0.20136 0.23696 1.17451 0.81457 0.80006 0.09678 0.84265 0.86255 0.78058 0.11590 0.04930 0.14795 0.47270 0.13761 0.50766 0.23888 0.48248 0.15432 0.51035 0.26058 0.49369 0.22396 0.49257 0.19754 0.48484 0.15906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N N C C C C C C H H H H H H H -0.237483 -0.245761 -0.230056 -0.424587 -0.395562 0.047878 -0.401974 -0.639129 0.433601 -0.395064 0.135686 0.184624 -0.331080 0.315147 0.389694 0.253457 0.363201 0.229063 0.282350 0.309895 0.356099 0.00000 3.22206952e+00 -2.54664804e+00 -1.23260762e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1897 -6.4729 -0.0031 10.4389 -69.1721 -88.3065 -82.4514 -23.9623 -0.0125 -0.0058 10.8046 -8.3299 -2.4747 -23.9623 -0.0125 -0.0058 266.3555 -50.2122 -0.0210 44.4178 -17.9973 -0.0121 -8.4480 6.8235 -0.0428 0.0249 -3399.8424 -883.4565 -78.2287 -544.3455 -0.4490 -13.1563 -0.2432 -0.1629 -0.2011 -944.2826 -773.4139 -151.2171 -0.1298 -0.0637 3.4431 0 -731.4216293 3.531E-9 4.182E-4 8.0329387,-6.1930439,-1.8398948,-17.8154145,-0.0092908,-0.0043477 C01 [X(C6H7N5O3)] 3.2220695 -2.546648 -0.0012326 @ -0.000118139 -0.000950502 -0.000004604 0.000199139 -0.000202906 -0.000004794 0.000272660 -0.000252553 0.000021146 -0.000144216 0.001063048 -0.000002595 -0.001151527 -0.001087088 -0.000006453 -0.000346737 0.000224795 0.000004114 0.000185246 -0.000172386 0.000009729 0.000182553 -0.000189359 0.000011985 -0.000195125 -0.001338015 -0.000003222 0.000541152 0.000269002 -0.000003841 0.000941561 0.000950239 0.000010753 0.000067851 0.001041625 0.000012948 0.000323041 0.000081892 0.000003036 -0.000716239 0.000178648 -0.000053063 0.000000520 -0.000097242 -0.000000104 -0.000137034 0.000010596 -0.000000444 0.000165910 0.000186346 -0.000000250 -0.000153365 -0.000007386 -0.000000586 -0.000046588 0.000088601 0.000001857 0.000130324 0.000207299 0.000002546 -0.000000987 -0.000004652 0.000001840 190.09589999999992 AuxInfo=1/0/N:10,13,9,12,14,11,8,6,4,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:21O1O1O1NNN2NNC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;s6s9;s3s7s8;s4;s10;s5;s13;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000266922 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H7N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09589999999992 0 1 AuxInfo=1/0/N:10,13,9,12,14,11,8,6,4,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:21O1O1O1NNN2NNC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;s6s9;s3s7s8;s4;s10;s5;s13;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21092.inp" -scrdir="/scratch/" chk=000266922-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 000266922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001337 0.000418 0.008359 0.002625 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.092288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.3225122677 154 364 154 51 51 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 21 21 21 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 0 190.09589999999992 AuxInfo=1/0/N:10,13,9,12,14,11,8,6,4,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:21O1O1O1NNN2NNC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;s6s9;s3s7s8;s4;s10;s5;s13;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689733 0.000000 6.088726 8.590936 0.000000 2.345377 4.105265 4.689197 0.000000 2.350367 2.340151 7.033985 2.348752 0.000000 4.844295 6.029683 2.784372 2.698329 4.901251 0.000000 6.144244 7.236601 2.367246 4.055938 6.249512 1.360151 0.000000 8.019681 9.578300 2.337143 6.188104 8.477992 3.603115 2.344127 0.000000 3.623360 3.657474 4.972600 1.391813 2.741834 2.379913 3.646506 5.965302 0.000000 4.146879 2.431502 6.337392 2.415274 2.421015 3.660491 4.817056 7.161078 1.385159 0.000000 1.258227 3.667486 5.869093 1.407609 1.406316 4.101332 5.455397 7.537397 2.471283 2.888673 0.000000 3.692563 1.265313 7.349359 2.842363 1.431542 4.850585 6.106872 8.434853 2.471830 1.460839 2.548605 0.000000 4.773268 4.925250 4.101229 2.429802 4.202620 1.317209 2.321787 4.665525 1.463679 2.498402 3.763068 3.834986 0.000000 6.632357 8.435514 1.252045 4.858686 7.179052 2.406189 1.434263 1.389637 4.781978 6.059979 6.182330 7.247859 3.620461 0.000000 2.579009 5.132202 3.780538 1.026938 3.286327 2.296191 3.567641 5.493786 2.083955 3.328839 2.094243 3.869082 2.564593 4.120039 0.000000 5.237658 2.716978 6.835251 3.411839 3.414178 4.060011 5.011693 7.321547 2.165562 1.090782 3.979446 2.194290 2.760026 6.368541 4.239212 0.000000 2.554391 2.529861 7.909450 3.271965 1.024774 5.893558 7.247975 9.448797 3.766603 3.347183 2.070041 2.097820 5.227007 8.129838 4.130155 4.258648 0.000000 5.754826 5.086818 4.803343 3.418446 4.855637 2.148361 2.647470 4.863805 2.202882 2.725123 4.660348 4.180813 1.103557 4.074283 3.660362 2.528931 5.868680 0.000000 6.923727 7.416589 3.276399 4.707868 6.738299 2.086767 1.031190 2.510131 4.020096 4.991129 6.113644 6.383830 2.566231 2.147066 4.382758 4.959324 7.758188 2.437354 0.000000 8.596680 9.673466 3.264241 6.600288 8.804927 3.914440 2.556897 1.018336 6.166700 7.242186 7.990394 8.597490 4.763771 2.138723 6.025849 7.249766 9.804836 4.726377 2.290459 0.000000 8.569043 10.462679 2.555769 6.905708 9.233992 4.440245 3.272381 1.017360 6.820034 8.063867 8.206166 9.290723 5.583621 2.057946 6.123306 8.280878 10.177606 5.852401 3.525149 1.751839 0.000000 C6H7N5O3 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 0 190.09589999999992 AuxInfo=1/0/N:10,13,9,12,14,11,8,6,4,5,7,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,12.1,13.1,14.1/rA:21O1O1O1NNN2NNC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;s6s9;s3s7s8;s4;s10;s5;s13;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6364859 0.2802373 0.2392648 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= 4851 NPrTT= 25515 LenC2= 4254 LenP2D= 14543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -731.020491982331 -729.864224924566 1.156267057765 -730.717381894417 -0.853156969851 -731.337799601301 -0.620417706884 -731.335622710107 0.002176891194 -731.360002836995 -0.024380126887 -731.420875989333 -0.060873152338 -731.421259653488 -0.000383664155 -731.421575721813 -0.000316068325 -731.421619058788 -0.000043336975 -731.421631512107 -0.000012453320 -731.421629491903 0.000002020204 -731.421629123467 0.000000368436 -731.421629634523 -0.000000511055 -731.421629653078 -0.000000018556 -731.421629662797 -0.000000009718 -731.421629664898 -0.000000002101 -731.421629665242 -0.000000000345 -731.421629665238 0.000000000004 -731.421629665241 -0.000000000003 -731.421629665 20 7.283110650039e+02 -3.360031585092e+03 1.075976378155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096382. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 8.63D+02 2.45D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 3.39D+02 5.50D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.64D+00 1.50D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 1.03D-03 4.45D-03. 58 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 2.89D-07 6.97D-05. 14 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 2.70D-11 7.47D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 4.39D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.763 -13.360 125.445 0.000 0.000 45.000 472.970 -91.631 292.726 0.002 0.001 64.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.300S Sat Mar 3 07:55:42 2018 -18.75978 -18.75078 -18.74738 -14.10185 -14.08708 -14.06251 -14.05306 -14.05216 -10.06326 -10.05126 -10.02160 -9.99900 -9.98096 -9.93197 -1.00772 -0.98805 -0.96110 -0.95552 -0.90305 -0.86821 -0.85116 -0.80304 -0.74099 -0.66791 -0.61509 -0.60370 -0.59147 -0.55438 -0.54376 -0.53517 -0.50142 -0.47893 -0.46086 -0.43944 -0.42745 -0.42506 -0.40058 -0.38074 -0.37655 -0.37089 -0.35919 -0.35780 -0.33141 -0.27926 -0.25792 -0.24982 -0.24442 -0.24298 -0.24020 -0.21944 -0.21495 -0.12116 -0.03855 -0.03641 -0.01372 -0.00506 0.04006 0.05776 0.06143 0.07383 0.07817 0.08469 0.10797 0.12468 0.12772 0.14485 0.15015 0.15940 0.18825 0.20742 0.22055 0.22714 0.24663 0.25026 0.25702 0.27173 0.27350 0.29082 0.30071 0.30481 0.32225 0.32251 0.33219 0.34654 0.36583 0.36986 0.37813 0.37965 0.39906 0.42798 0.42995 0.44302 0.44870 0.46016 0.46340 0.49034 0.50206 0.51248 0.52999 0.54287 0.55235 0.57355 0.58500 0.61056 0.63566 0.63978 0.70215 0.71664 0.72570 0.74895 0.74921 0.76167 0.76872 0.78183 0.78261 0.79832 0.82069 0.84016 0.86667 0.87531 0.88733 0.89481 0.93991 0.95422 0.96918 0.99657 1.01178 1.03876 1.06151 1.13028 1.18950 1.26365 1.29724 1.31627 1.36290 1.43112 1.49333 1.62593 1.63885 1.69406 22.26424 22.31581 22.38934 22.46148 22.56701 22.68263 31.35744 31.40740 31.43511 31.47332 31.49179 41.51247 41.52907 41.55285 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 O O O N N N N N C C C C C C H H H H H H H -0.237483 -0.245761 -0.230056 -0.424586 -0.395562 0.047876 -0.401974 -0.639129 0.433600 -0.395064 0.135688 0.184623 -0.331079 0.315148 0.389694 0.253457 0.363200 0.229063 0.282350 0.309895 0.356099 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 O O O N N N N N C C C C C C -0.237483 -0.245761 -0.230056 -0.034892 -0.032361 0.047876 -0.119624 0.026865 0.433600 -0.141607 0.135688 0.184623 -0.102016 0.315148 0.00000 -3.22555948e+00 -2.54222540e+00 8.01352575e-05 2.30763158e+02 -1.33601466e+01 1.25445396e+02 -9.50718843e-05 -7.29828306e-06 4.49998164e+01 -0.0012 -0.0006 0.0009 2.8324 6.8234 6.8754 36.2945 51.3281 57.3567 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 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 36.1813 51.3259 57.3495 136.5018 166.9366 168.8863 187.8308 225.8827 258.5565 292.5244 363.7327 376.3345 390.0344 475.8325 506.0305 521.2274 528.0694 574.7024 594.4396 628.2865 662.9792 676.0172 699.7326 710.3439 712.7010 757.7498 790.7293 820.5416 898.1027 910.2176 940.1942 977.9434 1033.7086 1050.0450 1143.6545 1190.9809 1209.4847 1287.3202 1314.6541 1332.5070 1344.9657 1367.4049 1481.7804 1508.4708 1564.7874 1609.3700 1612.7798 1647.8334 1676.1894 1697.3875 3040.0732 3203.1624 3380.3607 3493.3554 3530.6833 3536.6009 3689.9675 5.2606 6.3701 7.9010 6.1966 4.8192 5.4056 7.9760 2.2536 6.9412 4.2534 10.3027 1.5559 7.3466 3.9234 8.2462 1.1488 5.7150 6.3718 1.2803 3.4125 5.6970 2.8811 2.2510 7.7678 6.0272 1.6417 1.4462 1.6520 1.5603 3.3074 3.5801 3.6179 3.0466 2.4217 3.6362 2.7497 2.9609 2.2395 1.8020 1.7617 2.4198 2.0071 2.6730 2.2100 8.3819 5.4181 1.2453 6.5063 5.7320 5.8723 1.0902 1.0938 1.0755 1.0780 1.0772 1.0463 1.1037 0.0041 0.0099 0.0153 0.0680 0.0791 0.0908 0.1658 0.0677 0.2734 0.2144 0.8031 0.1298 0.6585 0.5234 1.2441 0.1839 0.9390 1.2399 0.2665 0.7937 1.4754 0.7758 0.6494 2.3093 1.8038 0.5554 0.5328 0.6553 0.7415 1.6144 1.8646 2.0386 1.9180 1.5732 2.8021 2.2980 2.5519 2.1866 1.8350 1.8429 2.5790 2.2111 3.4579 2.9630 12.0922 8.2682 1.9084 10.4090 9.4886 9.9682 5.9364 6.6122 7.2408 7.7513 7.9113 7.7103 8.8545 16.7433 0.1981 4.3597 0.8861 7.3326 0.0303 5.6606 4.9010 1.8990 2.5938 26.0848 76.0495 1.4048 2.9479 15.6664 230.2858 5.9936 13.0990 133.7012 4.6696 16.5201 1.5754 30.2704 39.0302 1.3767 22.1127 117.9667 97.2740 69.8207 15.1289 15.6334 14.2541 15.8218 24.0586 185.2442 63.9860 24.2507 678.8966 32.0456 63.6923 59.5777 90.9798 176.4910 304.8304 174.8025 14.0435 99.6473 474.4445 561.8649 407.6350 31.3587 1.1710 0.9821 98.6875 72.0071 83.2550 54.3387 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.41 0.00 0.00 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